carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate

C25H32ClN8O3P — CID 144678029

IUPACcarbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N)c(NC[C@@H]2CC[C@@H](C)C3=C2N(P)C2CCOCC2C3)c(-c2cncc(Cl)c2)n1
InChIInChI=1S/C25H32ClN8O3P/c1-12-2-3-13(21-17(12)7-15-11-36-5-4-18(15)34(21)38)9-31-20-19(14-6-16(26)10-30-8-14)32-24(33-22(20)27)23(28)37-25(29)35/h6,8,10,12-13,15,18,28,31H,2-5,7,9,11,38H2,1H3,(H2,29,35)(H2,27,32,33)/b28-23-/t12-,13+,15?,18?/m1/s1
InChIKeyNQIQBQYAUFNHHO-JTZJFLQUSA-N
MW559.01 g/mol
LogP3.81
Rot. Bonds5

About carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate

carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate (PubChem CID 144678029) has the molecular formula C25H32ClN8O3P and a molecular weight of 559.01 g/mol. Its IUPAC name is carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate.

Molecular Properties

Compound Namecarbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate
PubChem CID144678029
Molecular FormulaC25H32ClN8O3P
Molecular Weight559.01 g/mol
Exact Mass558.20
IUPAC Namecarbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate
SMILES[H]/N=C(\OC(N)=O)c1nc(N)c(NC[C@@H]2CC[C@@H](C)C3=C2N(P)C2CCOCC2C3)c(-c2cncc(Cl)c2)n1
InChIInChI=1S/C25H32ClN8O3P/c1-12-2-3-13(21-17(12)7-15-11-36-5-4-18(15)34(21)38)9-31-20-19(14-6-16(26)10-30-8-14)32-24(33-22(20)27)23(28)37-25(29)35/h6,8,10,12-13,15,18,28,31H,2-5,7,9,11,38H2,1H3,(H2,29,35)(H2,27,32,33)/b28-23-/t12-,13+,15?,18?/m1/s1
InChIKeyNQIQBQYAUFNHHO-JTZJFLQUSA-N
XLogP3.81
TPSA165.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.01
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate with MolForge

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Related Compounds

carbamoyl 4-amino-6-(3-chlorophenyl)-5-(cyclohexylmethylamino)pyrimidine-2-carboximidate
CID 134468322
carbamoyl (15R,19R)-8-(5-chloro-3-pyridinyl)-15-methyl-19-phenyl-17-oxa-1,3,5,7,10-pentazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-2,4,6,8,16(20)-pentaene-6-carboximidate
CID 134468469
carbamoyl 6-(5-chloro-3-pyridinyl)-7-[(4-ethylcyclohexyl)methyl]-8-(4-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-yl)purine-2-carboximidate
CID 123317639
(Z)-[amino-[4-amino-6-(3-chlorophenyl)-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid;(3R)-3,4-dimethylmorpholine
CID 144678460
carbamoyl 6-(3-chlorophenyl)-7-[(4-ethynylcyclohexyl)methyl]-8-morpholin-4-ylpurine-2-carboximidate
CID 123139156
carbamoyl 6-(5-chloro-2-oxo-1H-pyridin-3-yl)-8-[(3R)-3-[(Z)-hex-4-enyl]morpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidate
CID 134468275
4-(5-chloro-3-pyridinyl)-N'-hydroxy-2-[[(3R,4S)-4-methoxyoxolan-3-yl]-methylamino]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carboximidamide
CID 152771761
tert-butyl (3S)-6-(5-chloro-3-pyridinyl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114551
5-(4-chlorophenyl)-N-(3-methyloxan-4-yl)pyridine-3-carboxamide
CID 166229070
7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 90241635
3-benzyl-5-(1H-indazol-5-yl)-N-(oxolan-3-ylmethyl)triazole-4-carboxamide
CID 68737902
oxan-4-ylmethyl 5-bromo-3-(methylamino)pyridine-2-carboximidate
CID 142532320

Frequently Asked Questions

What is the IUPAC name of carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate?
The IUPAC name of carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate (CID 144678029) is carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate.
What is the SMILES notation for carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate?
The canonical SMILES for carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate is [H]/N=C(\OC(N)=O)c1nc(N)c(NC[C@@H]2CC[C@@H](C)C3=C2N(P)C2CCOCC2C3)c(-c2cncc(Cl)c2)n1.
What is the InChIKey of carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate?
The InChIKey is NQIQBQYAUFNHHO-JTZJFLQUSA-N. The full InChI is InChI=1S/C25H32ClN8O3P/c1-12-2-3-13(21-17(12)7-15-11-36-5-4-18(15)34(21)38)9-31-20-19(14-6-16(26)10-30-8-14)32-24(33-22(20)27)23(28)37-25(29)35/h6,8,10,12-13,15,18,28,31H,2-5,7,9,11,38H2,1H3,(H2,29,35)(H2,27,32,33)/b28-23-/t12-,13+,15?,18?/m1/s1.
What are the key properties of carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate?
carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate has a molecular weight of 559.01 g/mol, XLogP of 3.81, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 4-amino-6-(5-chloro-3-pyridinyl)-5-[[(6S,9R)-9-methyl-5-phosphanyl-1,3,4,4a,6,7,8,9,10,10a-decahydropyrano[4,3-b]quinolin-6-yl]methylamino]pyrimidine-2-carboximidate is sourced from PubChem (CID 144678029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).