5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine

C20H22ClN7 — CID 155665864

IUPAC5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cn2)ncc1Cl
InChIInChI=1S/C20H22ClN7/c1-14-4-2-3-5-17(14)25-19-16(21)13-24-20(27-19)26-18-7-6-15(12-23-18)28-10-8-22-9-11-28/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,26,27)
InChIKeyQFTKYJVUSSEJCS-UHFFFAOYSA-N
MW395.90 g/mol
LogP3.73
Rot. Bonds5

About 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine

5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine (PubChem CID 155665864) has the molecular formula C20H22ClN7 and a molecular weight of 395.90 g/mol. Its IUPAC name is 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine
PubChem CID155665864
Molecular FormulaC20H22ClN7
Molecular Weight395.90 g/mol
Exact Mass395.16
IUPAC Name5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine
SMILESCc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cn2)ncc1Cl
InChIInChI=1S/C20H22ClN7/c1-14-4-2-3-5-17(14)25-19-16(21)13-24-20(27-19)26-18-7-6-15(12-23-18)28-10-8-22-9-11-28/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,26,27)
InChIKeyQFTKYJVUSSEJCS-UHFFFAOYSA-N
XLogP3.73
TPSA78.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.90
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine (CID 155665864) is 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine is Cc1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cn2)ncc1Cl.
What is the InChIKey of 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine?
The InChIKey is QFTKYJVUSSEJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7/c1-14-4-2-3-5-17(14)25-19-16(21)13-24-20(27-19)26-18-7-6-15(12-23-18)28-10-8-22-9-11-28/h2-7,12-13,22H,8-11H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine?
5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine has a molecular weight of 395.90 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-methylphenyl)-2-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155665864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).