5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C32H44ClN7O3S — CID 59737752

IUPAC5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C32H44ClN7O3S/c1-22(2)43-29-20-25(39-14-12-24(13-15-39)40-18-16-38(5)17-19-40)10-11-27(29)36-32-34-21-26(33)31(37-32)35-28-8-6-7-9-30(28)44(41,42)23(3)4/h6-11,20-24H,12-19H2,1-5H3,(H2,34,35,36,37)
InChIKeyPIBITIKJRIGPID-UHFFFAOYSA-N
MW642.27 g/mol
LogP5.80
Rot. Bonds10

About 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 59737752) has the molecular formula C32H44ClN7O3S and a molecular weight of 642.27 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID59737752
Molecular FormulaC32H44ClN7O3S
Molecular Weight642.27 g/mol
Exact Mass641.29
IUPAC Name5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C32H44ClN7O3S/c1-22(2)43-29-20-25(39-14-12-24(13-15-39)40-18-16-38(5)17-19-40)10-11-27(29)36-32-34-21-26(33)31(37-32)35-28-8-6-7-9-30(28)44(41,42)23(3)4/h6-11,20-24H,12-19H2,1-5H3,(H2,34,35,36,37)
InChIKeyPIBITIKJRIGPID-UHFFFAOYSA-N
XLogP5.80
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.27
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 59737752) is 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is PIBITIKJRIGPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44ClN7O3S/c1-22(2)43-29-20-25(39-14-12-24(13-15-39)40-18-16-38(5)17-19-40)10-11-27(29)36-32-34-21-26(33)31(37-32)35-28-8-6-7-9-30(28)44(41,42)23(3)4/h6-11,20-24H,12-19H2,1-5H3,(H2,34,35,36,37).
What are the key properties of 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 642.27 g/mol, XLogP of 5.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59737752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).