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

IUPACtert-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
SMILESCC#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
InChIInChI=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
InChIKeyBUSRXVBDNDZAFN-KKJSLATMSA-N
MW1094.68 g/mol
LogP6.61
Rot. Bonds7

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 Nametert-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 CID157468329
Molecular FormulaC63H56ClN13O4
Molecular Weight1094.68 g/mol
Exact Mass1093.43
IUPAC Nametert-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
SMILESCC#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
InChIInChI=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
InChIKeyBUSRXVBDNDZAFN-KKJSLATMSA-N
XLogP6.61
TPSA184.56 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.68
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]-1,3-oxazinan-2-one
CID 118869417
4-(5-chloropyridin-3-yl)-2-(morpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridine
CID 118869509
3-[2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]-1,3-oxazolidin-2-one
CID 118869224
(3R)-3-methyl-4-[4-piperidin-4-yl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;(3R)-3-methyl-4-[8-(1H-pyrazol-5-yl)-4-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-1,7-naphthyridin-2-yl]morpholine
CID 118869516
4-[4-(3-chlorophenyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine;4-[8-(1H-pyrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-2-yl]morpholine
CID 135313157
4-[5-Chloro-8-(1H-pyrazol-3-yl)-2-pyridin-4-yl-pyrido[3,4-d]pyrimidin-4-yl]-piperazine-1-carboxylic acid tert-butyl ester
CID 86716659
tert-butyl 4-(4-aminopyrido[3,2-d]pyrimidin-6-yl)-2-methylpiperazine-1-carboxylate;6-[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrido[3,2-d]pyrimidin-4-amine
CID 90026155
2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-N-[(3R)-pyrrolidin-3-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 90099859
2-morpholin-4-yl-8-(1H-pyrazol-5-yl)-N-pyrrolidin-3-ylpyrido[3,4-d]pyrimidin-4-amine
CID 90099861
tert-Butyl 4-(5-(8-morpholino-2-((quinolin-2-ylamino)methyl)imidazo[1,2-b]pyridazin-3-yl)pyridin-2-yl)piperazine-1-carboxylate
CID 117732473
(3R)-4-[4-(5-chloro-3-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 118869262
4-[4-(3-chloro-4-pyridinyl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869411

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).