6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine

C21H24ClN7O — CID 69078751

IUPAC6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2nc(Nc3ccc(N4CCNCC4)nc3)nc(N)c2C)ccc1Cl
InChIInChI=1S/C21H24ClN7O/c1-13-19(14-3-5-16(22)17(11-14)30-2)27-21(28-20(13)23)26-15-4-6-18(25-12-15)29-9-7-24-8-10-29/h3-6,11-12,24H,7-10H2,1-2H3,(H3,23,26,27,28)
InChIKeyFKQISEWJRALYDV-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.24
Rot. Bonds5

About 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine

6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 69078751) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine
PubChem CID69078751
Molecular FormulaC21H24ClN7O
Molecular Weight425.92 g/mol
Exact Mass425.17
IUPAC Name6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2nc(Nc3ccc(N4CCNCC4)nc3)nc(N)c2C)ccc1Cl
InChIInChI=1S/C21H24ClN7O/c1-13-19(14-3-5-16(22)17(11-14)30-2)27-21(28-20(13)23)26-15-4-6-18(25-12-15)29-9-7-24-8-10-29/h3-6,11-12,24H,7-10H2,1-2H3,(H3,23,26,27,28)
InChIKeyFKQISEWJRALYDV-UHFFFAOYSA-N
XLogP3.24
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine (CID 69078751) is 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine is COc1cc(-c2nc(Nc3ccc(N4CCNCC4)nc3)nc(N)c2C)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is FKQISEWJRALYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-13-19(14-3-5-16(22)17(11-14)30-2)27-21(28-20(13)23)26-15-4-6-18(25-12-15)29-9-7-24-8-10-29/h3-6,11-12,24H,7-10H2,1-2H3,(H3,23,26,27,28).
What are the key properties of 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine?
6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 425.92 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(6-piperazin-1-yl-3-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 69078751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).