4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide

C31H44N7O4S+ — CID 68934369

IUPAC4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide
SMILESCc1ccccc1-c1cc2cnc(NC3CCN(S(=O)(=O)C(C)C)CC3)nc2n(C2CC[N+](C(N)=O)(C(C)C)CC2)c1=O
InChIInChI=1S/C31H43N7O4S/c1-20(2)38(30(32)40)16-12-25(13-17-38)37-28-23(18-27(29(37)39)26-9-7-6-8-22(26)5)19-33-31(35-28)34-24-10-14-36(15-11-24)43(41,42)21(3)4/h6-9,18-21,24-25H,10-17H2,1-5H3,(H2-,32,33,34,35,39,40)/p+1
InChIKeyLUVAZDKQYWVMRX-UHFFFAOYSA-O
MW610.81 g/mol
LogP4.02
Rot. Bonds7

About 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide

4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide (PubChem CID 68934369) has the molecular formula C31H44N7O4S+ and a molecular weight of 610.81 g/mol. Its IUPAC name is 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide
PubChem CID68934369
Molecular FormulaC31H44N7O4S+
Molecular Weight610.81 g/mol
Exact Mass610.32
IUPAC Name4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide
SMILESCc1ccccc1-c1cc2cnc(NC3CCN(S(=O)(=O)C(C)C)CC3)nc2n(C2CC[N+](C(N)=O)(C(C)C)CC2)c1=O
InChIInChI=1S/C31H43N7O4S/c1-20(2)38(30(32)40)16-12-25(13-17-38)37-28-23(18-27(29(37)39)26-9-7-6-8-22(26)5)19-33-31(35-28)34-24-10-14-36(15-11-24)43(41,42)21(3)4/h6-9,18-21,24-25H,10-17H2,1-5H3,(H2-,32,33,34,35,39,40)/p+1
InChIKeyLUVAZDKQYWVMRX-UHFFFAOYSA-O
XLogP4.02
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.81
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide?
The IUPAC name of 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide (CID 68934369) is 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide.
What is the SMILES notation for 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide?
The canonical SMILES for 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide is Cc1ccccc1-c1cc2cnc(NC3CCN(S(=O)(=O)C(C)C)CC3)nc2n(C2CC[N+](C(N)=O)(C(C)C)CC2)c1=O.
What is the InChIKey of 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide?
The InChIKey is LUVAZDKQYWVMRX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H43N7O4S/c1-20(2)38(30(32)40)16-12-25(13-17-38)37-28-23(18-27(29(37)39)26-9-7-6-8-22(26)5)19-33-31(35-28)34-24-10-14-36(15-11-24)43(41,42)21(3)4/h6-9,18-21,24-25H,10-17H2,1-5H3,(H2-,32,33,34,35,39,40)/p+1.
What are the key properties of 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide?
4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide has a molecular weight of 610.81 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide is sourced from PubChem (CID 68934369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).