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

C28H30ClN7O3S — CID 25159881

IUPAC4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC3CCNCC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C28H30ClN7O3S/c1-17(2)40(38,39)25-10-6-5-9-22(25)34-26-20(29)16-31-28(36-26)35-23-15-24(33-21-8-4-3-7-19(21)23)27(37)32-18-11-13-30-14-12-18/h3-10,15-18,30H,11-14H2,1-2H3,(H,32,37)(H2,31,33,34,35,36)
InChIKeyVEEORICNLBXVEA-UHFFFAOYSA-N
MW580.11 g/mol
LogP4.83
Rot. Bonds8

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

4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide (PubChem CID 25159881) has the molecular formula C28H30ClN7O3S and a molecular weight of 580.11 g/mol. Its IUPAC name is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide
PubChem CID25159881
Molecular FormulaC28H30ClN7O3S
Molecular Weight580.11 g/mol
Exact Mass579.18
IUPAC Name4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC3CCNCC3)nc3ccccc23)ncc1Cl
InChIInChI=1S/C28H30ClN7O3S/c1-17(2)40(38,39)25-10-6-5-9-22(25)34-26-20(29)16-31-28(36-26)35-23-15-24(33-21-8-4-3-7-19(21)23)27(37)32-18-11-13-30-14-12-18/h3-10,15-18,30H,11-14H2,1-2H3,(H,32,37)(H2,31,33,34,35,36)
InChIKeyVEEORICNLBXVEA-UHFFFAOYSA-N
XLogP4.83
TPSA138.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.11
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-piperidin-4-ylquinoline-2-carboxamide?
The IUPAC name of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide (CID 25159881) is 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide.
What is the SMILES notation for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide?
The canonical SMILES for 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(C(=O)NC3CCNCC3)nc3ccccc23)ncc1Cl.
What is the InChIKey of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide?
The InChIKey is VEEORICNLBXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O3S/c1-17(2)40(38,39)25-10-6-5-9-22(25)34-26-20(29)16-31-28(36-26)35-23-15-24(33-21-8-4-3-7-19(21)23)27(37)32-18-11-13-30-14-12-18/h3-10,15-18,30H,11-14H2,1-2H3,(H,32,37)(H2,31,33,34,35,36).
What are the key properties of 4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide?
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-piperidin-4-ylquinoline-2-carboxamide has a molecular weight of 580.11 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-piperidin-4-ylquinoline-2-carboxamide is sourced from PubChem (CID 25159881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).