2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C22H23ClN7OP — CID 157328006

IUPAC2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(C3=CC4CNCC4=C3)c2)ncc1Cl
InChIInChI=1S/C22H23ClN7OP/c1-32(2,31)20-6-4-3-5-19(20)28-21-18(23)12-25-22(29-21)27-16-11-26-30(13-16)17-7-14-9-24-10-15(14)8-17/h3-8,11-14,24H,9-10H2,1-2H3,(H2,25,27,28,29)
InChIKeyBEYMNLLPQNOJCW-UHFFFAOYSA-N
MW467.90 g/mol
LogP4.06
Rot. Bonds6

About 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 157328006) has the molecular formula C22H23ClN7OP and a molecular weight of 467.90 g/mol. Its IUPAC name is 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID157328006
Molecular FormulaC22H23ClN7OP
Molecular Weight467.90 g/mol
Exact Mass467.14
IUPAC Name2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(C3=CC4CNCC4=C3)c2)ncc1Cl
InChIInChI=1S/C22H23ClN7OP/c1-32(2,31)20-6-4-3-5-19(20)28-21-18(23)12-25-22(29-21)27-16-11-26-30(13-16)17-7-14-9-24-10-15(14)8-17/h3-8,11-14,24H,9-10H2,1-2H3,(H2,25,27,28,29)
InChIKeyBEYMNLLPQNOJCW-UHFFFAOYSA-N
XLogP4.06
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.90
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-chloro-2-N-[1-(2-chloroethyl)pyrazol-4-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 149045331
5-chloro-4-N-(2-dimethylphosphinothioylphenyl)-2-N-(1-piperidin-4-ylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 147777660
5-chloro-2-N-cyclopentyl-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006827
2-N-[(4aS)-10-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155139808
2,5-dichloro-N-(2-dimethylphosphorylphenyl)pyrimidin-4-amine;methane
CID 160740331
5-chloro-2-N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 156501687
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-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
2-N-(2,4,4a,5-tetrahydro-1H-[1,4]oxazino[3,4-c][1,4]benzoxazin-8-yl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 164771628
1-[7-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-1,2,3,4-tetrahydroquinolin-2-yl]-2,2,2-trifluoroethanone
CID 175382014
2-N-(3-aminocyclohexyl)-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 71006703

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 157328006) is 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccccc1Nc1nc(Nc2cnn(C3=CC4CNCC4=C3)c2)ncc1Cl.
What is the InChIKey of 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BEYMNLLPQNOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN7OP/c1-32(2,31)20-6-4-3-5-19(20)28-21-18(23)12-25-22(29-21)27-16-11-26-30(13-16)17-7-14-9-24-10-15(14)8-17/h3-8,11-14,24H,9-10H2,1-2H3,(H2,25,27,28,29).
What are the key properties of 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 467.90 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1,2,3,6a-tetrahydrocyclopenta[c]pyrrol-5-yl)pyrazol-4-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157328006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).