tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen

C71H87ClN26O4S2 — CID 159846701

About tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen

tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen (PubChem CID 159846701) has the molecular formula C71H87ClN26O4S2 and a molecular weight of 1468.24 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen
• PubChem CID: 159846701
• Molecular Formula: C71H87ClN26O4S2
• Molecular Weight: 1468.24 g/mol
• Exact Mass: 1466.65
• IUPAC Name: tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen
• SMILES: C#Cc1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(C2=CCNCC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCN(C)CC2)nc1Nc1cc(C2CC2)[nH]n1.NNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H26N6O2.C18H23N7.C17H18N6.C14H14ClN7O2S2.3H2/c1-5-14-13-23-19(16-8-10-28(11-9-16)21(29)30-22(2,3)4)25-20(14)24-18-12-17(26-27-18)15-6-7-15;1-3-13-12-19-18(25-8-4-7-24(2)9-10-25)21-17(13)20-16-11-15(22-23-16)14-5-6-14;1-2-11-10-19-16(13-5-7-18-8-6-13)21-17(11)20-15-9-14(22-23-15)12-3-4-12;15-8-6-17-14(10-3-4-12(25-10)26(23,24)22-16)19-13(8)18-11-5-9(20-21-11)7-1-2-7;;;/h1,8,12-13,15H,6-7,9-11H2,2-4H3,(H2,23,24,25,26,27);1,11-12,14H,4-10H2,2H3,(H2,19,20,21,22,23);1,5,9-10,12,18H,3-4,6-8H2,(H2,19,20,21,22,23);3-7,22H,1-2,16H2,(H2,17,18,19,20,21);3*1H
• InChIKey: NPKBKUIVRXSREY-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 386.20 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1468.24
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen?

The IUPAC name of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen (CID 159846701) is tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen.

What is the SMILES notation for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen?

The canonical SMILES for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen is C#Cc1cnc(C2=CCN(C(=O)OC(C)(C)C)CC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(C2=CCNCC2)nc1Nc1cc(C2CC2)[nH]n1.C#Cc1cnc(N2CCCN(C)CC2)nc1Nc1cc(C2CC2)[nH]n1.NNS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1.[H][H].[H][H].[H][H].

What is the InChIKey of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen?

The InChIKey is NPKBKUIVRXSREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2.C18H23N7.C17H18N6.C14H14ClN7O2S2.3H2/c1-5-14-13-23-19(16-8-10-28(11-9-16)21(29)30-22(2,3)4)25-20(14)24-18-12-17(26-27-18)15-6-7-15;1-3-13-12-19-18(25-8-4-7-24(2)9-10-25)21-17(13)20-16-11-15(22-23-16)14-5-6-14;1-2-11-10-19-16(13-5-7-18-8-6-13)21-17(11)20-15-9-14(22-23-15)12-3-4-12;15-8-6-17-14(10-3-4-12(25-10)26(23,24)22-16)19-13(8)18-11-5-9(20-21-11)7-1-2-7;;;/h1,8,12-13,15H,6-7,9-11H2,2-4H3,(H2,23,24,25,26,27);1,11-12,14H,4-10H2,2H3,(H2,19,20,21,22,23);1,5,9-10,12,18H,3-4,6-8H2,(H2,19,20,21,22,23);3-7,22H,1-2,16H2,(H2,17,18,19,20,21);3*1H.

What are the key properties of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen?

tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen has a molecular weight of 1468.24 g/mol, XLogP of 11.04, 18 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-ethynylpyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;5-[5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thiophene-2-sulfonohydrazide;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-amine;N-(5-cyclopropyl-1H-pyrazol-3-yl)-5-ethynyl-2-(1,2,3,6-tetrahydropyridin-4-yl)pyrimidin-4-amine;molecular hydrogen is sourced from PubChem (CID 159846701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).