5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

C33H42ClN7O4S — CID 127032502

IUPAC5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Cn2cc(Nc3nc(Nc4cc(C)c(C5CCNCC5)cc4OC(C)C)ncc3Cl)c(S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C33H42ClN7O4S/c1-20(2)45-30-16-26(24-11-13-35-14-12-24)22(5)15-28(30)38-33-36-17-27(34)31(39-33)37-29-19-41(40-32(29)46(42,43)21(3)4)18-23-7-9-25(44-6)10-8-23/h7-10,15-17,19-21,24,35H,11-14,18H2,1-6H3,(H2,36,37,38,39)
InChIKeyWBSZNOLBKNHSNR-UHFFFAOYSA-N
MW668.26 g/mol
LogP6.62
Rot. Bonds12

About 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine

5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 127032502) has the molecular formula C33H42ClN7O4S and a molecular weight of 668.26 g/mol. Its IUPAC name is 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
PubChem CID127032502
Molecular FormulaC33H42ClN7O4S
Molecular Weight668.26 g/mol
Exact Mass667.27
IUPAC Name5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Cn2cc(Nc3nc(Nc4cc(C)c(C5CCNCC5)cc4OC(C)C)ncc3Cl)c(S(=O)(=O)C(C)C)n2)cc1
InChIInChI=1S/C33H42ClN7O4S/c1-20(2)45-30-16-26(24-11-13-35-14-12-24)22(5)15-28(30)38-33-36-17-27(34)31(39-33)37-29-19-41(40-32(29)46(42,43)21(3)4)18-23-7-9-25(44-6)10-8-23/h7-10,15-17,19-21,24,35H,11-14,18H2,1-6H3,(H2,36,37,38,39)
InChIKeyWBSZNOLBKNHSNR-UHFFFAOYSA-N
XLogP6.62
TPSA132.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.26
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine (CID 127032502) is 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Cn2cc(Nc3nc(Nc4cc(C)c(C5CCNCC5)cc4OC(C)C)ncc3Cl)c(S(=O)(=O)C(C)C)n2)cc1.
What is the InChIKey of 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is WBSZNOLBKNHSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClN7O4S/c1-20(2)45-30-16-26(24-11-13-35-14-12-24)22(5)15-28(30)38-33-36-17-27(34)31(39-33)37-29-19-41(40-32(29)46(42,43)21(3)4)18-23-7-9-25(44-6)10-8-23/h7-10,15-17,19-21,24,35H,11-14,18H2,1-6H3,(H2,36,37,38,39).
What are the key properties of 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine?
5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 668.26 g/mol, XLogP of 6.62, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-[1-[(4-methoxyphenyl)methyl]-3-propan-2-ylsulfonylpyrazol-4-yl]-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 127032502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).