tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane

C120H140Cl4N30O9 — CID 165027064

About tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane

tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane (PubChem CID 165027064) has the molecular formula C120H140Cl4N30O9 and a molecular weight of 2288.45 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane
• PubChem CID: 165027064
• Molecular Formula: C120H140Cl4N30O9
• Molecular Weight: 2288.45 g/mol
• Exact Mass: 2285.02
• IUPAC Name: tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H](O)C1.Clc1cc(Cl)n2ncc(C3CC3)c2n1.[C-]#[N+]c1cc(C)cc(N(C(=O)OC(C)(C)C)c2cc(Cl)nc3c(C4CC4)cnn23)c1.[C-]#[N+]c1cc(C)cc(N(C(=O)OC(C)(C)C)c2cc(NC[C@H]3CCCC[C@@H]3O)nc3c(C4CC4)cnn23)c1.[C-]#[N+]c1cc(C)cc(N)c1.[C-]#[N+]c1cc(C)cc(Nc2cc(Cl)nc3c(C4CC4)cnn23)c1.[C-]#[N+]c1cc(C)cc(Nc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C4CC4)cnn23)c1
• InChI: InChI=1S/C29H36N6O3.C23H27N7O.C22H22ClN5O2.C17H14ClN5.C11H22N2O3.C9H7Cl2N3.C8H8N2.CH4/c1-18-12-21(30-5)14-22(13-18)34(28(37)38-29(2,3)4)26-15-25(31-16-20-8-6-7-9-24(20)36)33-27-23(19-10-11-19)17-32-35(26)27;1-14-7-17(24-2)9-18(8-14)28-22-10-21(26-11-16-5-6-25-13-20(16)31)29-23-19(15-3-4-15)12-27-30(22)23;1-13-8-15(24-5)10-16(9-13)27(21(29)30-22(2,3)4)19-11-18(23)26-20-17(14-6-7-14)12-25-28(19)20;1-10-5-12(19-2)7-13(6-10)21-16-8-15(18)22-17-14(11-3-4-11)9-20-23(16)17;1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13;10-7-3-8(11)14-9(13-7)6(4-12-14)5-1-2-5;1-6-3-7(9)5-8(4-6)10-2;/h12-15,17,19-20,24,36H,6-11,16H2,1-4H3,(H,31,33);7-10,12,15-16,20,25,28,31H,3-6,11,13H2,1H3,(H,26,29);8-12,14H,6-7H2,1-4H3;5-9,11,21H,3-4H2,1H3;8-9,14H,4-7,12H2,1-3H3;3-5H,1-2H2;3-5H,9H2,1H3;1H4/t20-,24+;16-,20+;;;8-,9+;;;/m11..1.../s1
• InChIKey: MBFMWRSAKJIHFE-SGLJGKCESA-N
• XLogP: 27.39
• TPSA: 434.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2288.45
LogP ≤ 5	27.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane?

The IUPAC name of tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane (CID 165027064) is tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane.

What is the SMILES notation for tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane?

The canonical SMILES for tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane is C.CC(C)(C)OC(=O)N1CC[C@H](CN)[C@@H](O)C1.Clc1cc(Cl)n2ncc(C3CC3)c2n1.[C-]#[N+]c1cc(C)cc(N(C(=O)OC(C)(C)C)c2cc(Cl)nc3c(C4CC4)cnn23)c1.[C-]#[N+]c1cc(C)cc(N(C(=O)OC(C)(C)C)c2cc(NC[C@H]3CCCC[C@@H]3O)nc3c(C4CC4)cnn23)c1.[C-]#[N+]c1cc(C)cc(N)c1.[C-]#[N+]c1cc(C)cc(Nc2cc(Cl)nc3c(C4CC4)cnn23)c1.[C-]#[N+]c1cc(C)cc(Nc2cc(NC[C@H]3CCNC[C@@H]3O)nc3c(C4CC4)cnn23)c1.

What is the InChIKey of tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane?

The InChIKey is MBFMWRSAKJIHFE-SGLJGKCESA-N. The full InChI is InChI=1S/C29H36N6O3.C23H27N7O.C22H22ClN5O2.C17H14ClN5.C11H22N2O3.C9H7Cl2N3.C8H8N2.CH4/c1-18-12-21(30-5)14-22(13-18)34(28(37)38-29(2,3)4)26-15-25(31-16-20-8-6-7-9-24(20)36)33-27-23(19-10-11-19)17-32-35(26)27;1-14-7-17(24-2)9-18(8-14)28-22-10-21(26-11-16-5-6-25-13-20(16)31)29-23-19(15-3-4-15)12-27-30(22)23;1-13-8-15(24-5)10-16(9-13)27(21(29)30-22(2,3)4)19-11-18(23)26-20-17(14-6-7-14)12-25-28(19)20;1-10-5-12(19-2)7-13(6-10)21-16-8-15(18)22-17-14(11-3-4-11)9-20-23(16)17;1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13;10-7-3-8(11)14-9(13-7)6(4-12-14)5-1-2-5;1-6-3-7(9)5-8(4-6)10-2;/h12-15,17,19-20,24,36H,6-11,16H2,1-4H3,(H,31,33);7-10,12,15-16,20,25,28,31H,3-6,11,13H2,1H3,(H,26,29);8-12,14H,6-7H2,1-4H3;5-9,11,21H,3-4H2,1H3;8-9,14H,4-7,12H2,1-3H3;3-5H,1-2H2;3-5H,9H2,1H3;1H4/t20-,24+;16-,20+;;;8-,9+;;;/m11..1.../s1.

What are the key properties of tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane?

tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane has a molecular weight of 2288.45 g/mol, XLogP of 27.39, 20 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-(aminomethyl)-3-hydroxypiperidine-1-carboxylate;tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(3-isocyano-5-methylphenyl)carbamate;tert-butyl N-[3-cyclopropyl-5-[[(1R,2S)-2-hydroxycyclohexyl]methylamino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(3-isocyano-5-methylphenyl)carbamate;5-chloro-3-cyclopropyl-N-(3-isocyano-5-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-amine;(3R,4R)-4-[[[3-cyclopropyl-7-(3-isocyano-5-methylanilino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol;5,7-dichloro-3-cyclopropylpyrazolo[1,5-a]pyrimidine;3-isocyano-5-methylaniline;methane is sourced from PubChem (CID 165027064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).