5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine

C25H31ClN6OS — CID 71717135

IUPAC5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C25H31ClN6OS/c1-18(2)34(33)23-7-5-4-6-22(23)29-24-21(26)16-27-25(30-24)28-20-10-8-19(9-11-20)17-32-14-12-31(3)13-15-32/h4-11,16,18H,12-15,17H2,1-3H3,(H2,27,28,29,30)
InChIKeyAOFYFTAGKYSWGM-UHFFFAOYSA-N
MW499.08 g/mol
LogP4.88
Rot. Bonds8

About 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine (PubChem CID 71717135) has the molecular formula C25H31ClN6OS and a molecular weight of 499.08 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine
PubChem CID71717135
Molecular FormulaC25H31ClN6OS
Molecular Weight499.08 g/mol
Exact Mass498.20
IUPAC Name5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl
InChIInChI=1S/C25H31ClN6OS/c1-18(2)34(33)23-7-5-4-6-22(23)29-24-21(26)16-27-25(30-24)28-20-10-8-19(9-11-20)17-32-14-12-31(3)13-15-32/h4-11,16,18H,12-15,17H2,1-3H3,(H2,27,28,29,30)
InChIKeyAOFYFTAGKYSWGM-UHFFFAOYSA-N
XLogP4.88
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.08
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine (CID 71717135) is 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCN(C)CC3)cc2)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine?
The InChIKey is AOFYFTAGKYSWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN6OS/c1-18(2)34(33)23-7-5-4-6-22(23)29-24-21(26)16-27-25(30-24)28-20-10-8-19(9-11-20)17-32-14-12-31(3)13-15-32/h4-11,16,18H,12-15,17H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine has a molecular weight of 499.08 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-N-(2-propan-2-ylsulfinylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71717135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).