Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne

C₆₃H₅₆ClN₁₃O₄ — CID 157468329

About Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne

Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne (PubChem CID 157468329) has the molecular formula C₆₃H₅₆ClN₁₃O₄ and a molecular weight of 1094.68 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne.

Molecular Properties

• Compound Name: Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne
• PubChem CID: 157468329
• Molecular Formula: C₆₃H₅₆ClN₁₃O₄
• Molecular Weight: 1094.68 g/mol
• Exact Mass: 1093.43
• IUPAC Name: tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne
• SMILES: CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)N1CC[C@@H](Nc2nc(N3CCOCC3)nc3c(Cl)nccc23)C1.c1cc(-c2nccc3c(NC4CCCC4)nc(N4CCOCC4)nc23)[nH]n1
• InChI: InChI=1S/C24H6.C20H27ClN6O3.C19H23N7O/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2,3)30-19(28)27-7-5-13(12-27)23-17-14-4-6-22-16(21)15(14)24-18(25-17)26-8-10-29-11-9-26;1-2-4-13(3-1)22-18-14-5-7-20-17(15-6-8-21-25-15)16(14)23-19(24-18)26-9-11-27-12-10-26/h1-2H3;4,6,13H,5,7-12H2,1-3H3,(H,23,24,25);5-8,13H,1-4,9-12H2,(H,21,25)(H,22,23,24)/t;13-;/m.1./s1
• InChIKey: BUSRXVBDNDZAFN-KKJSLATMSA-N
• XLogP: 6.61
• TPSA: 184.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

The IUPAC name of Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne (CID 157468329) is tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne.

What is the SMILES notation for Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

The canonical SMILES for Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne is CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC(C)(C)OC(=O)N1CC[C@@H](Nc2nc(N3CCOCC3)nc3c(Cl)nccc23)C1.c1cc(-c2nccc3c(NC4CCCC4)nc(N4CCOCC4)nc23)[nH]n1.

What is the InChIKey of Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

The InChIKey is BUSRXVBDNDZAFN-KKJSLATMSA-N. The full InChI is InChI=1S/C24H6.C20H27ClN6O3.C19H23N7O/c1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;1-20(2,3)30-19(28)27-7-5-13(12-27)23-17-14-4-6-22-16(21)15(14)24-18(25-17)26-8-10-29-11-9-26;1-2-4-13(3-1)22-18-14-5-7-20-17(15-6-8-21-25-15)16(14)23-19(24-18)26-9-11-27-12-10-26/h1-2H3;4,6,13H,5,7-12H2,1-3H3,(H,23,24,25);5-8,13H,1-4,9-12H2,(H,21,25)(H,22,23,24)/t;13-;/m.1./s1.

What are the key properties of Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne?

Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne has a molecular weight of 1094.68 g/mol, XLogP of 6.61, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3R)-3-[(8-chloro-2-morpholin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-2-morpholin-4-yl-8-(1H-pyrazol-5-yl)pyrido[3,4-d]pyrimidin-4-amine;tetracosa-2,4,6,8,10,12,14,16,18,20,22-undecayne is sourced from PubChem (CID 157468329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157468329 — identifiers, structure, computed properties (public domain)

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