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

C28H36ClN6O2P — CID 118639855

IUPAC5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C28H36ClN6O2P/c1-37-24-18-20(35-16-12-28(13-17-35)10-14-30-15-11-28)8-9-22(24)33-27-31-19-21(29)26(34-27)32-23-6-4-5-7-25(23)38(2,3)36/h4-9,18-19,30H,10-17H2,1-3H3,(H2,31,32,33,34)
InChIKeyLKGLPOBFCOFWMI-UHFFFAOYSA-N
MW555.06 g/mol
LogP5.84
Rot. Bonds7

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

5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 118639855) has the molecular formula C28H36ClN6O2P and a molecular weight of 555.06 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID118639855
Molecular FormulaC28H36ClN6O2P
Molecular Weight555.06 g/mol
Exact Mass554.23
IUPAC Name5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C28H36ClN6O2P/c1-37-24-18-20(35-16-12-28(13-17-35)10-14-30-15-11-28)8-9-22(24)33-27-31-19-21(29)26(34-27)32-23-6-4-5-7-25(23)38(2,3)36/h4-9,18-19,30H,10-17H2,1-3H3,(H2,31,32,33,34)
InChIKeyLKGLPOBFCOFWMI-UHFFFAOYSA-N
XLogP5.84
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.06
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Brigatinib
CID 68165256
5-Chloro-N2-(4-(4-(dimethylamino)-1-piperidinyl)-2-methoxyphenyl)-N4-(2-(dimethylphosphinyl)phenyl)-2,4-pyrimidinediamine
CID 57390074
Iruplinalkib
CID 118639856
example 10 [CN110740999A]
CID 142497307
Jak3-IN-1
CID 92042864
2-[4-[4-[[5-Chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanol
CID 44515722
Alk-IN-12
CID 56966833
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]pyrimidine-2,4-diamine
CID 56966978
5-chloro-4-N-(2-diethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 68165302
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 68165311
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 68165322
5-chloro-2-N-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 68165327

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 118639855) is 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LKGLPOBFCOFWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN6O2P/c1-37-24-18-20(35-16-12-28(13-17-35)10-14-30-15-11-28)8-9-22(24)33-27-31-19-21(29)26(34-27)32-23-6-4-5-7-25(23)38(2,3)36/h4-9,18-19,30H,10-17H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 555.06 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(3,9-diazaspiro[5.5]undecan-3-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118639855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).