4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine

C22H29ClN7OP — CID 164820905

IUPAC4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
SMILESCN(C)CCNc1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1N
InChIInChI=1S/C22H29ClN7OP/c1-30(2)12-11-25-18-10-9-15(13-17(18)24)27-22-26-14-16(23)21(29-22)28-19-7-5-6-8-20(19)32(3,4)31/h5-10,13-14,25H,11-12,24H2,1-4H3,(H2,26,27,28,29)
InChIKeyRYEZCTSNXNWSPR-UHFFFAOYSA-N
MW473.95 g/mol
LogP4.42
Rot. Bonds9

About 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine

4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine (PubChem CID 164820905) has the molecular formula C22H29ClN7OP and a molecular weight of 473.95 g/mol. Its IUPAC name is 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
PubChem CID164820905
Molecular FormulaC22H29ClN7OP
Molecular Weight473.95 g/mol
Exact Mass473.19
IUPAC Name4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine
SMILESCN(C)CCNc1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1N
InChIInChI=1S/C22H29ClN7OP/c1-30(2)12-11-25-18-10-9-15(13-17(18)24)27-22-26-14-16(23)21(29-22)28-19-7-5-6-8-20(19)32(3,4)31/h5-10,13-14,25H,11-12,24H2,1-4H3,(H2,26,27,28,29)
InChIKeyRYEZCTSNXNWSPR-UHFFFAOYSA-N
XLogP4.42
TPSA108.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]-2-azaspiro[3.5]nonan-7-one
CID 155183929
2-N-benzyl-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501683
4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-N-methoxybenzamide
CID 166150099
2-chloro-N-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methylphenyl]acetamide
CID 118128995
2-N-[(4aS)-3-[2-(dimethylamino)ethyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771543
5-bromo-2-N-(3-chloro-4-ethylphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 172622538
2-N-[4-(6-amino-2-azaspiro[3.3]heptan-2-yl)-3-chlorophenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155005239
5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[methyl(2-pyrrolidin-1-ylethyl)amino]-3-nitrophenyl]pyrimidine-2,4-diamine
CID 164820911
2-N-(5-amino-4-but-1-ynyl-2-methoxyphenyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90066353
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555

Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine (CID 164820905) is 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine is CN(C)CCNc1ccc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)cc1N.
What is the InChIKey of 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine?
The InChIKey is RYEZCTSNXNWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN7OP/c1-30(2)12-11-25-18-10-9-15(13-17(18)24)27-22-26-14-16(23)21(29-22)28-19-7-5-6-8-20(19)32(3,4)31/h5-10,13-14,25H,11-12,24H2,1-4H3,(H2,26,27,28,29).
What are the key properties of 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine?
4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine has a molecular weight of 473.95 g/mol, XLogP of 4.42, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]benzene-1,2,4-triamine is sourced from PubChem (CID 164820905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).