5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C31H41ClN6O4S — CID 129120379

IUPAC5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(C)OC(C)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H41ClN6O4S/c1-20(2)43(39,40)29-9-7-6-8-27(29)34-30-25(32)17-33-31(36-30)35-26-11-10-24(16-28(26)41-5)37-14-12-23(13-15-37)38-18-21(3)42-22(4)19-38/h6-11,16-17,20-23H,12-15,18-19H2,1-5H3,(H2,33,34,35,36)
InChIKeyIJZVJRVLQBAJAD-UHFFFAOYSA-N
MW629.23 g/mol
LogP5.89
Rot. Bonds9

About 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 129120379) has the molecular formula C31H41ClN6O4S and a molecular weight of 629.23 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID129120379
Molecular FormulaC31H41ClN6O4S
Molecular Weight629.23 g/mol
Exact Mass628.26
IUPAC Name5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(C)OC(C)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C31H41ClN6O4S/c1-20(2)43(39,40)29-9-7-6-8-27(29)34-30-25(32)17-33-31(36-30)35-26-11-10-24(16-28(26)41-5)37-14-12-23(13-15-37)38-18-21(3)42-22(4)19-38/h6-11,16-17,20-23H,12-15,18-19H2,1-5H3,(H2,33,34,35,36)
InChIKeyIJZVJRVLQBAJAD-UHFFFAOYSA-N
XLogP5.89
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.23
LogP ≤ 55.89
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-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 129120379) is 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CC(C)OC(C)C3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is IJZVJRVLQBAJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41ClN6O4S/c1-20(2)43(39,40)29-9-7-6-8-27(29)34-30-25(32)17-33-31(36-30)35-26-11-10-24(16-28(26)41-5)37-14-12-23(13-15-37)38-18-21(3)42-22(4)19-38/h6-11,16-17,20-23H,12-15,18-19H2,1-5H3,(H2,33,34,35,36).
What are the key properties of 5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[4-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 629.23 g/mol, XLogP of 5.89, 9 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-(2,6-dimethylmorpholin-4-yl)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 129120379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).