4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide

C30H35ClN8O3S — CID 25159883

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NCCN3CCN(C)CC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C30H35ClN8O3S/c1-20(2)43(41,42)27-11-7-6-10-24(27)35-28-22(31)19-33-30(37-28)36-25-18-26(34-23-9-5-4-8-21(23)25)29(40)32-12-13-39-16-14-38(3)15-17-39/h4-11,18-20H,12-17H2,1-3H3,(H,32,40)(H2,33,34,35,36,37)
InChIKeyGKEJCTDFNNYUDN-UHFFFAOYSA-N
MW623.18 g/mol
LogP4.32
Rot. Bonds10

About 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide (PubChem CID 25159883) has the molecular formula C30H35ClN8O3S and a molecular weight of 623.18 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide
PubChem CID25159883
Molecular FormulaC30H35ClN8O3S
Molecular Weight623.18 g/mol
Exact Mass622.22
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NCCN3CCN(C)CC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C30H35ClN8O3S/c1-20(2)43(41,42)27-11-7-6-10-24(27)35-28-22(31)19-33-30(37-28)36-25-18-26(34-23-9-5-4-8-21(23)25)29(40)32-12-13-39-16-14-38(3)15-17-39/h4-11,18-20H,12-17H2,1-3H3,(H,32,40)(H2,33,34,35,36,37)
InChIKeyGKEJCTDFNNYUDN-UHFFFAOYSA-N
XLogP4.32
TPSA132.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.18
LogP ≤ 54.32
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-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide (CID 25159883) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NCCN3CCN(C)CC3)nc3ccccc23)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide?
The InChIKey is GKEJCTDFNNYUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN8O3S/c1-20(2)43(41,42)27-11-7-6-10-24(27)35-28-22(31)19-33-30(37-28)36-25-18-26(34-23-9-5-4-8-21(23)25)29(40)32-12-13-39-16-14-38(3)15-17-39/h4-11,18-20H,12-17H2,1-3H3,(H,32,40)(H2,33,34,35,36,37).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide has a molecular weight of 623.18 g/mol, XLogP of 4.32, 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-(4-methylpiperazin-1-yl)ethyl]quinoline-2-carboxamide is sourced from PubChem (CID 25159883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).