tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine

C95H115Cl5N32O13 — CID 157379192

About tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine

tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine (PubChem CID 157379192) has the molecular formula C95H115Cl5N32O13 and a molecular weight of 2090.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine
• PubChem CID: 157379192
• Molecular Formula: C95H115Cl5N32O13
• Molecular Weight: 2090.44 g/mol
• Exact Mass: 2086.78
• IUPAC Name: tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2Cl)c1.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(Nc4cccc(N)c4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(Nc4cccc([N+](=O)[O-])c4)n3)cn2)CC1.O=[N+]([O-])c1cccc(Nc2nc(Cl)ncc2Cl)c1
• InChI: InChI=1S/C26H31ClN8O3.C23H27ClN8O4.C23H29ClN8O2.C13H22N4O2.C10H6Cl2N4O2/c1-5-22(36)30-17-7-6-8-18(13-17)31-23-21(27)15-28-24(33-23)32-19-14-29-35(16-19)20-9-11-34(12-10-20)25(37)38-26(2,3)4;1-23(2,3)36-22(33)30-9-7-17(8-10-30)31-14-16(12-26-31)28-21-25-13-19(24)20(29-21)27-15-5-4-6-18(11-15)32(34)35;1-23(2,3)34-22(33)31-9-7-18(8-10-31)32-14-17(12-27-32)29-21-26-13-19(24)20(30-21)28-16-6-4-5-15(25)11-16;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;11-8-5-13-10(12)15-9(8)14-6-2-1-3-7(4-6)16(17)18/h5-8,13-16,20H,1,9-12H2,2-4H3,(H,30,36)(H2,28,31,32,33);4-6,11-14,17H,7-10H2,1-3H3,(H2,25,27,28,29);4-6,11-14,18H,7-10,25H2,1-3H3,(H2,26,28,29,30);8-9,11H,4-7,14H2,1-3H3;1-5H,(H,13,14,15)
• InChIKey: BKRDEIYVCPSEIG-UHFFFAOYSA-N
• XLogP: 21.24
• TPSA: 544.19 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2090.44
LogP ≤ 5	21.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine?

The IUPAC name of tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine (CID 157379192) is tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine?

The canonical SMILES for tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)ncc2Cl)c1.CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(Nc4cccc(N)c4)n3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(Nc3ncc(Cl)c(Nc4cccc([N+](=O)[O-])c4)n3)cn2)CC1.O=[N+]([O-])c1cccc(Nc2nc(Cl)ncc2Cl)c1.

What is the InChIKey of tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine?

The InChIKey is BKRDEIYVCPSEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN8O3.C23H27ClN8O4.C23H29ClN8O2.C13H22N4O2.C10H6Cl2N4O2/c1-5-22(36)30-17-7-6-8-18(13-17)31-23-21(27)15-28-24(33-23)32-19-14-29-35(16-19)20-9-11-34(12-10-20)25(37)38-26(2,3)4;1-23(2,3)36-22(33)30-9-7-17(8-10-30)31-14-16(12-26-31)28-21-25-13-19(24)20(29-21)27-15-5-4-6-18(11-15)32(34)35;1-23(2,3)34-22(33)31-9-7-18(8-10-31)32-14-17(12-27-32)29-21-26-13-19(24)20(30-21)28-16-6-4-5-15(25)11-16;1-13(2,3)19-12(18)16-6-4-11(5-7-16)17-9-10(14)8-15-17;11-8-5-13-10(12)15-9(8)14-6-2-1-3-7(4-6)16(17)18/h5-8,13-16,20H,1,9-12H2,2-4H3,(H,30,36)(H2,28,31,32,33);4-6,11-14,17H,7-10H2,1-3H3,(H2,25,27,28,29);4-6,11-14,18H,7-10,25H2,1-3H3,(H2,26,28,29,30);8-9,11H,4-7,14H2,1-3H3;1-5H,(H,13,14,15).

What are the key properties of tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine?

tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine has a molecular weight of 2090.44 g/mol, XLogP of 21.24, 22 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-(3-aminoanilino)-5-chloropyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-(3-nitroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;2,5-dichloro-N-(3-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 157379192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).