4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide

C28H30ClN7O3S — CID 67071226

IUPAC4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NN3CCCCC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C28H30ClN7O3S/c1-2-16-40(38,39)25-13-7-6-12-22(25)32-26-20(29)18-30-28(34-26)33-23-17-24(31-21-11-5-4-10-19(21)23)27(37)35-36-14-8-3-9-15-36/h4-7,10-13,17-18H,2-3,8-9,14-16H2,1H3,(H,35,37)(H2,30,31,32,33,34)
InChIKeyAKDCVYZCRMRMIK-UHFFFAOYSA-N
MW580.11 g/mol
LogP5.48
Rot. Bonds9

About 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide

4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide (PubChem CID 67071226) has the molecular formula C28H30ClN7O3S and a molecular weight of 580.11 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide
PubChem CID67071226
Molecular FormulaC28H30ClN7O3S
Molecular Weight580.11 g/mol
Exact Mass579.18
IUPAC Name4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NN3CCCCC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C28H30ClN7O3S/c1-2-16-40(38,39)25-13-7-6-12-22(25)32-26-20(29)18-30-28(34-26)33-23-17-24(31-21-11-5-4-10-19(21)23)27(37)35-36-14-8-3-9-15-36/h4-7,10-13,17-18H,2-3,8-9,14-16H2,1H3,(H,35,37)(H2,30,31,32,33,34)
InChIKeyAKDCVYZCRMRMIK-UHFFFAOYSA-N
XLogP5.48
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.11
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide (CID 67071226) is 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide is CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NN3CCCCC3)nc3ccccc23)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide?
The InChIKey is AKDCVYZCRMRMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O3S/c1-2-16-40(38,39)25-13-7-6-12-22(25)32-26-20(29)18-30-28(34-26)33-23-17-24(31-21-11-5-4-10-19(21)23)27(37)35-36-14-8-3-9-15-36/h4-7,10-13,17-18H,2-3,8-9,14-16H2,1H3,(H,35,37)(H2,30,31,32,33,34).
What are the key properties of 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide?
4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide has a molecular weight of 580.11 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-4-(2-propylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-1-ylquinoline-2-carboxamide is sourced from PubChem (CID 67071226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).