4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

C30H31ClN6O4S — CID 59764385

IUPAC4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCCC4)n3)cc2C)cc1
InChIInChI=1S/C30H31ClN6O4S/c1-19-16-25(26(41-3)17-22(19)20-10-12-21(13-11-20)29(38)32-2)35-30-33-18-23(31)28(36-30)34-24-8-4-5-9-27(24)42(39,40)37-14-6-7-15-37/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3,(H,32,38)(H2,33,34,35,36)
InChIKeyILRWSAOJEIZTID-UHFFFAOYSA-N
MW607.14 g/mol
LogP5.75
Rot. Bonds9

About 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide

4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (PubChem CID 59764385) has the molecular formula C30H31ClN6O4S and a molecular weight of 607.14 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
PubChem CID59764385
Molecular FormulaC30H31ClN6O4S
Molecular Weight607.14 g/mol
Exact Mass606.18
IUPAC Name4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCCC4)n3)cc2C)cc1
InChIInChI=1S/C30H31ClN6O4S/c1-19-16-25(26(41-3)17-22(19)20-10-12-21(13-11-20)29(38)32-2)35-30-33-18-23(31)28(36-30)34-24-8-4-5-9-27(24)42(39,40)37-14-6-7-15-37/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3,(H,32,38)(H2,33,34,35,36)
InChIKeyILRWSAOJEIZTID-UHFFFAOYSA-N
XLogP5.75
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.14
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The IUPAC name of 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide (CID 59764385) is 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The canonical SMILES for 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N4CCCC4)n3)cc2C)cc1.
What is the InChIKey of 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
The InChIKey is ILRWSAOJEIZTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O4S/c1-19-16-25(26(41-3)17-22(19)20-10-12-21(13-11-20)29(38)32-2)35-30-33-18-23(31)28(36-30)34-24-8-4-5-9-27(24)42(39,40)37-14-6-7-15-37/h4-5,8-13,16-18H,6-7,14-15H2,1-3H3,(H,32,38)(H2,33,34,35,36).
What are the key properties of 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide?
4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide has a molecular weight of 607.14 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(2-pyrrolidin-1-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide is sourced from PubChem (CID 59764385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).