2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride

C48H61Cl5N10O10P2 — CID 157174699

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl.COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(=O)(O)O)CC2)cc1Cl.O=P(Cl)(Cl)Cl
InChIInChI=1S/C24H31ClN5O6P.C24H30ClN5O3.Cl3OP/c1-35-21-7-2-14(8-20(21)25)10-26-22-19(11-27-24(29-22)30-12-15-9-16(15)13-30)23(31)28-17-3-5-18(6-4-17)36-37(32,33)34;1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30;1-5(2,3)4/h2,7-8,11,15-18H,3-6,9-10,12-13H2,1H3,(H,28,31)(H,26,27,29)(H2,32,33,34);2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29);
InChIKeyANWHYAWYRKPZRE-UHFFFAOYSA-N
MW1177.29 g/mol
LogP9.41
Rot. Bonds16

About 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride

2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride (PubChem CID 157174699) has the molecular formula C48H61Cl5N10O10P2 and a molecular weight of 1177.29 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride
PubChem CID157174699
Molecular FormulaC48H61Cl5N10O10P2
Molecular Weight1177.29 g/mol
Exact Mass1174.25
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride
SMILESCOc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl.COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(=O)(O)O)CC2)cc1Cl.O=P(Cl)(Cl)Cl
InChIInChI=1S/C24H31ClN5O6P.C24H30ClN5O3.Cl3OP/c1-35-21-7-2-14(8-20(21)25)10-26-22-19(11-27-24(29-22)30-12-15-9-16(15)13-30)23(31)28-17-3-5-18(6-4-17)36-37(32,33)34;1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30;1-5(2,3)4/h2,7-8,11,15-18H,3-6,9-10,12-13H2,1H3,(H,28,31)(H,26,27,29)(H2,32,33,34);2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29);
InChIKeyANWHYAWYRKPZRE-UHFFFAOYSA-N
XLogP9.41
TPSA262.82 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.29
LogP ≤ 59.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride with MolForge

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Related Compounds

4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[4-(dihydroxymethyl)piperazin-1-yl]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
CID 71251646
disodium;[4-[[2-(6-azaspiro[2.5]octan-6-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] phosphate
CID 86272889
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
CID 73214471
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;bis(2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3,4-dimethylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide);2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[4-(hydroxymethyl)-3-methylphenyl]methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide;formaldehyde
CID 158877926
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]-N-piperidin-4-ylpyrimidine-5-carboxamide
CID 118313606
tert-butyl 4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[3-chloro-4-(hydroxymethyl)phenyl]methylamino]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 118313605
2-(3-azabicyclo[3.1.0]hexan-3-yl)-N-(7-azaspiro[3.5]nonan-2-ylmethyl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 118158105
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methylphenyl)methylamino]-N-(4-methylcyclohexyl)pyrimidine-5-carboxamide
CID 118313659
[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(4-ethyl-3-methylphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphite
CID 144722595
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 118157497
ethyl 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-ethoxyphenyl)methylamino]pyrimidine-5-carboxylate;ethyl 4-[(3-chloro-4-ethoxyphenyl)methylamino]-2-methylsulfinylpyrimidine-5-carboxylate
CID 159079407
methyl 4-[(3-chloro-4-methoxyphenyl)methylamino]-6-[(4-hydroxycyclohexyl)amino]-2-[2-(hydroxymethyl)morpholin-4-yl]pyrimidine-5-carboxylate
CID 58863295

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride (CID 157174699) is 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride is COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(O)CC2)cc1Cl.COc1ccc(CNc2nc(N3CC4CC4C3)ncc2C(=O)NC2CCC(OP(=O)(O)O)CC2)cc1Cl.O=P(Cl)(Cl)Cl.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride?
The InChIKey is ANWHYAWYRKPZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN5O6P.C24H30ClN5O3.Cl3OP/c1-35-21-7-2-14(8-20(21)25)10-26-22-19(11-27-24(29-22)30-12-15-9-16(15)13-30)23(31)28-17-3-5-18(6-4-17)36-37(32,33)34;1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30;1-5(2,3)4/h2,7-8,11,15-18H,3-6,9-10,12-13H2,1H3,(H,28,31)(H,26,27,29)(H2,32,33,34);2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29);.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride?
2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride has a molecular weight of 1177.29 g/mol, XLogP of 9.41, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide;[4-[[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[(3-chloro-4-methoxyphenyl)methylamino]pyrimidine-5-carbonyl]amino]cyclohexyl] dihydrogen phosphate;phosphoryl trichloride is sourced from PubChem (CID 157174699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).