2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

C30H36BrN10OP — CID 155412768

IUPAC2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCOc1cc(N2CCC(N3CC(CC#N)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccn3ncnc3c2P(C)C)n1
InChIInChI=1S/C30H36BrN10OP/c1-19-13-24(26(42-2)14-25(19)39-10-6-21(7-11-39)40-16-20(17-40)5-9-32)37-30-33-15-22(31)28(38-30)36-23-8-12-41-29(34-18-35-41)27(23)43(3)4/h8,12-15,18,20-21H,5-7,10-11,16-17H2,1-4H3,(H2,33,36,37,38)
InChIKeyMVISISWMPOPQFO-UHFFFAOYSA-N
MW663.57 g/mol
LogP5.27
Rot. Bonds9

About 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 155412768) has the molecular formula C30H36BrN10OP and a molecular weight of 663.57 g/mol. Its IUPAC name is 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID155412768
Molecular FormulaC30H36BrN10OP
Molecular Weight663.57 g/mol
Exact Mass662.20
IUPAC Name2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCOc1cc(N2CCC(N3CC(CC#N)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccn3ncnc3c2P(C)C)n1
InChIInChI=1S/C30H36BrN10OP/c1-19-13-24(26(42-2)14-25(19)39-10-6-21(7-11-39)40-16-20(17-40)5-9-32)37-30-33-15-22(31)28(38-30)36-23-8-12-41-29(34-18-35-41)27(23)43(3)4/h8,12-15,18,20-21H,5-7,10-11,16-17H2,1-4H3,(H2,33,36,37,38)
InChIKeyMVISISWMPOPQFO-UHFFFAOYSA-N
XLogP5.27
TPSA119.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.57
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[1-[1-[4-[[5-bromo-4-[(5-dimethylphosphanylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]-3-methylazetidin-3-yl]acetonitrile
CID 175107576
5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[4-[4-[3-(ethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
CID 158986437
5-bromo-2-N-[4-[4-[3-(dimethylamino)pyrrolidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 155412694
[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-5-methylphenyl] dimethyl phosphite
CID 175412641
2-N-[4-[4-(azetidin-3-yl)piperazin-1-yl]-2-methoxy-5-methylphenyl]-5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 175428464
N-[2-[[5-bromo-2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-6-methoxyphenyl]methanesulfonamide
CID 165394712
2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 175150453
5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
CID 146624530
5-bromo-4-N-(2-dimethylphosphanyl-4-methylphenyl)-2-N-[5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]pyrimidine-2,4-diamine
CID 166930775
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155427084
4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrimidine-2,4-diamine
CID 146622874
5-bromo-4-N-(5-dimethylphosphanylquinoxalin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 146622585

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile (CID 155412768) is 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is COc1cc(N2CCC(N3CC(CC#N)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccn3ncnc3c2P(C)C)n1.
What is the InChIKey of 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is MVISISWMPOPQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN10OP/c1-19-13-24(26(42-2)14-25(19)39-10-6-21(7-11-39)40-16-20(17-40)5-9-32)37-30-33-15-22(31)28(38-30)36-23-8-12-41-29(34-18-35-41)27(23)43(3)4/h8,12-15,18,20-21H,5-7,10-11,16-17H2,1-4H3,(H2,33,36,37,38).
What are the key properties of 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 663.57 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[4-[[5-bromo-4-[(8-dimethylphosphanyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 155412768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).