2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine

C28H35ClN5OP — CID 129110466

IUPAC2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2PC)n1
InChIInChI=1S/C28H35ClN5OP/c1-35-24-17-20(19-9-11-28(12-10-19)13-15-30-16-14-28)7-8-22(24)33-27-31-18-21(29)26(34-27)32-23-5-3-4-6-25(23)36-2/h3-8,17-19,30,36H,9-16H2,1-2H3,(H2,31,32,33,34)
InChIKeyLCKSFHNZLSPWPY-UHFFFAOYSA-N
MW524.05 g/mol
LogP6.59
Rot. Bonds7

About 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine

2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine (PubChem CID 129110466) has the molecular formula C28H35ClN5OP and a molecular weight of 524.05 g/mol. Its IUPAC name is 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine
PubChem CID129110466
Molecular FormulaC28H35ClN5OP
Molecular Weight524.05 g/mol
Exact Mass523.23
IUPAC Name2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(C2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2PC)n1
InChIInChI=1S/C28H35ClN5OP/c1-35-24-17-20(19-9-11-28(12-10-19)13-15-30-16-14-28)7-8-22(24)33-27-31-18-21(29)26(34-27)32-23-5-3-4-6-25(23)36-2/h3-8,17-19,30,36H,9-16H2,1-2H3,(H2,31,32,33,34)
InChIKeyLCKSFHNZLSPWPY-UHFFFAOYSA-N
XLogP6.59
TPSA71.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.05
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[5-chloro-2-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-iodooxy-dimethylphosphanium
CID 129110471
5-chloro-2-N-(2-methoxy-4-piperidin-4-ylphenyl)-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 130374880
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
methyl N-[6-[[5-chloro-2-(2-methoxy-4-piperidin-4-ylanilino)pyrimidin-4-yl]amino]quinoxalin-5-yl]carbamate
CID 165394543
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045
[2-[[5-chloro-2-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497297
[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-piperidin-4-ylmethanone
CID 177118027
5-chloro-4-imidazo[1,2-a]pyridin-3-yl-N-(2-methoxy-4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 45381799
5-chloro-4-N-[4-methoxy-2-(methylamino)phenyl]-2-N-(2-methoxyphenyl)pyrimidine-2,4-diamine
CID 67962528
5-chloro-2-N-(2-methoxy-4-piperidin-2-ylphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 173349465
5-chloro-2-[2-methoxy-4-(4-piperidin-4-ylpiperazin-1-yl)anilino]-4-[2-[(sulfinoamino)methyl]anilino]pyrimidine
CID 170310176

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine (CID 129110466) is 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine is COc1cc(C2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2PC)n1.
What is the InChIKey of 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LCKSFHNZLSPWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN5OP/c1-35-24-17-20(19-9-11-28(12-10-19)13-15-30-16-14-28)7-8-22(24)33-27-31-18-21(29)26(34-27)32-23-5-3-4-6-25(23)36-2/h3-8,17-19,30,36H,9-16H2,1-2H3,(H2,31,32,33,34).
What are the key properties of 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine?
2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine has a molecular weight of 524.05 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(3-azaspiro[5.5]undecan-9-yl)-2-methoxyphenyl]-5-chloro-4-N-(2-methylphosphanylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129110466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).