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

C31H42ClN5O4S — CID 25160155

IUPAC5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C31H42ClN5O4S/c1-20(2)41-28-18-24(23-11-13-37(14-12-23)15-16-40-6)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)42(38,39)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36)
InChIKeyOOXXIVRLCXQRPS-UHFFFAOYSA-N
MW616.23 g/mol
LogP6.72
Rot. Bonds12

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

5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 25160155) has the molecular formula C31H42ClN5O4S and a molecular weight of 616.23 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID25160155
Molecular FormulaC31H42ClN5O4S
Molecular Weight616.23 g/mol
Exact Mass615.26
IUPAC Name5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1
InChIInChI=1S/C31H42ClN5O4S/c1-20(2)41-28-18-24(23-11-13-37(14-12-23)15-16-40-6)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)42(38,39)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36)
InChIKeyOOXXIVRLCXQRPS-UHFFFAOYSA-N
XLogP6.72
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.23
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 25160155) is 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-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-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COCCN1CCC(c2cc(OC(C)C)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2C)CC1.
What is the InChIKey of 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is OOXXIVRLCXQRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O4S/c1-20(2)41-28-18-24(23-11-13-37(14-12-23)15-16-40-6)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)42(38,39)21(3)4/h7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36).
What are the key properties of 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 616.23 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25160155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).