4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide

C29H32ClN7O4S — CID 25159885

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NCCN3CCOCC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C29H32ClN7O4S/c1-19(2)42(39,40)26-10-6-5-9-23(26)34-27-21(30)18-32-29(36-27)35-24-17-25(33-22-8-4-3-7-20(22)24)28(38)31-11-12-37-13-15-41-16-14-37/h3-10,17-19H,11-16H2,1-2H3,(H,31,38)(H2,32,33,34,35,36)
InChIKeyUQCQVYYJEVPNOO-UHFFFAOYSA-N
MW610.14 g/mol
LogP4.41
Rot. Bonds10

About 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide (PubChem CID 25159885) has the molecular formula C29H32ClN7O4S and a molecular weight of 610.14 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide
PubChem CID25159885
Molecular FormulaC29H32ClN7O4S
Molecular Weight610.14 g/mol
Exact Mass609.19
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NCCN3CCOCC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C29H32ClN7O4S/c1-19(2)42(39,40)26-10-6-5-9-23(26)34-27-21(30)18-32-29(36-27)35-24-17-25(33-22-8-4-3-7-20(22)24)28(38)31-11-12-37-13-15-41-16-14-37/h3-10,17-19H,11-16H2,1-2H3,(H,31,38)(H2,32,33,34,35,36)
InChIKeyUQCQVYYJEVPNOO-UHFFFAOYSA-N
XLogP4.41
TPSA138.44 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.14
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide (CID 25159885) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NCCN3CCOCC3)nc3ccccc23)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide?
The InChIKey is UQCQVYYJEVPNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O4S/c1-19(2)42(39,40)26-10-6-5-9-23(26)34-27-21(30)18-32-29(36-27)35-24-17-25(33-22-8-4-3-7-20(22)24)28(38)31-11-12-37-13-15-41-16-14-37/h3-10,17-19H,11-16H2,1-2H3,(H,31,38)(H2,32,33,34,35,36).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide has a molecular weight of 610.14 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)quinoline-2-carboxamide is sourced from PubChem (CID 25159885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).