5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine

C23H28ClN7 — CID 155665817

IUPAC5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIInChI=1S/C23H28ClN7/c1-16(2)18-6-4-5-7-20(18)27-22-19(24)15-26-23(29-22)28-21-9-8-17(14-25-21)31-12-10-30(3)11-13-31/h4-9,14-16H,10-13H2,1-3H3,(H2,25,26,27,28,29)
InChIKeySZRNZUUUCFGQSQ-UHFFFAOYSA-N
MW437.98 g/mol
LogP4.89
Rot. Bonds6

About 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 155665817) has the molecular formula C23H28ClN7 and a molecular weight of 437.98 g/mol. Its IUPAC name is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
PubChem CID155665817
Molecular FormulaC23H28ClN7
Molecular Weight437.98 g/mol
Exact Mass437.21
IUPAC Name5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl
InChIInChI=1S/C23H28ClN7/c1-16(2)18-6-4-5-7-20(18)27-22-19(24)15-26-23(29-22)28-21-9-8-17(14-25-21)31-12-10-30(3)11-13-31/h4-9,14-16H,10-13H2,1-3H3,(H2,25,26,27,28,29)
InChIKeySZRNZUUUCFGQSQ-UHFFFAOYSA-N
XLogP4.89
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.98
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Pik-iii
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N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2,4-Disubstituted Pyrimidine 4b
CID 5329431
2,4-Disubstituted Pyrimidine 4c
CID 5329432

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine (CID 155665817) is 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine is CC(C)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cn2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is SZRNZUUUCFGQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN7/c1-16(2)18-6-4-5-7-20(18)27-22-19(24)15-26-23(29-22)28-21-9-8-17(14-25-21)31-12-10-30(3)11-13-31/h4-9,14-16H,10-13H2,1-3H3,(H2,25,26,27,28,29).
What are the key properties of 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 437.98 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155665817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).