2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

C26H24ClN5O — CID 58075820

IUPAC2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3ccnc(Cl)c3)c(OC)c2)nc2c1CCC2c1ccccc1
InChIInChI=1S/C26H24ClN5O/c1-28-25-21-11-10-20(16-6-4-3-5-7-16)24(21)31-26(32-25)30-18-8-9-19(22(15-18)33-2)17-12-13-29-23(27)14-17/h3-9,12-15,20H,10-11H2,1-2H3,(H2,28,30,31,32)
InChIKeyCZVJNZTYNYUMNG-UHFFFAOYSA-N
MW457.97 g/mol
LogP6.06
Rot. Bonds6

About 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine

2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (PubChem CID 58075820) has the molecular formula C26H24ClN5O and a molecular weight of 457.97 g/mol. Its IUPAC name is 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
PubChem CID58075820
Molecular FormulaC26H24ClN5O
Molecular Weight457.97 g/mol
Exact Mass457.17
IUPAC Name2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(-c3ccnc(Cl)c3)c(OC)c2)nc2c1CCC2c1ccccc1
InChIInChI=1S/C26H24ClN5O/c1-28-25-21-11-10-20(16-6-4-3-5-7-16)24(21)31-26(32-25)30-18-8-9-19(22(15-18)33-2)17-12-13-29-23(27)14-17/h3-9,12-15,20H,10-11H2,1-2H3,(H2,28,30,31,32)
InChIKeyCZVJNZTYNYUMNG-UHFFFAOYSA-N
XLogP6.06
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.97
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine (CID 58075820) is 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(-c3ccnc(Cl)c3)c(OC)c2)nc2c1CCC2c1ccccc1.
What is the InChIKey of 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
The InChIKey is CZVJNZTYNYUMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O/c1-28-25-21-11-10-20(16-6-4-3-5-7-16)24(21)31-26(32-25)30-18-8-9-19(22(15-18)33-2)17-12-13-29-23(27)14-17/h3-9,12-15,20H,10-11H2,1-2H3,(H2,28,30,31,32).
What are the key properties of 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine?
2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine has a molecular weight of 457.97 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(2-chloro-4-pyridinyl)-3-methoxyphenyl]-4-N-methyl-7-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58075820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).