5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C33H40ClN7O3S — CID 25160289

IUPAC5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C33H40ClN7O3S/c1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4/h7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39)
InChIKeyYKXZXELHPBETRY-UHFFFAOYSA-N
MW650.25 g/mol
LogP6.71
Rot. Bonds10

About 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 25160289) has the molecular formula C33H40ClN7O3S and a molecular weight of 650.25 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID25160289
Molecular FormulaC33H40ClN7O3S
Molecular Weight650.25 g/mol
Exact Mass649.26
IUPAC Name5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1
InChIInChI=1S/C33H40ClN7O3S/c1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4/h7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39)
InChIKeyYKXZXELHPBETRY-UHFFFAOYSA-N
XLogP6.71
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.25
LogP ≤ 56.71
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-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 25160289) is 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1.
What is the InChIKey of 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is YKXZXELHPBETRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O3S/c1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4/h7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39).
What are the key properties of 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 650.25 g/mol, XLogP of 6.71, 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-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25160289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).