5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide

C24H23ClFN7O3S — CID 164934675

IUPAC5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1nc2nc(NC3CCC3)ncc2cc1-c1cccc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F
InChIInChI=1S/C24H23ClFN7O3S/c1-27-22-17(9-13-11-29-24(32-21(13)31-22)30-15-5-3-6-15)16-7-4-8-18(20(16)26)33-37(34,35)19-10-14(25)12-28-23(19)36-2/h4,7-12,15,33H,3,5-6H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyASYHMEMSQQKERH-UHFFFAOYSA-N
MW544.01 g/mol
LogP4.69
Rot. Bonds8

About 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 164934675) has the molecular formula C24H23ClFN7O3S and a molecular weight of 544.01 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID164934675
Molecular FormulaC24H23ClFN7O3S
Molecular Weight544.01 g/mol
Exact Mass543.13
IUPAC Name5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1nc2nc(NC3CCC3)ncc2cc1-c1cccc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F
InChIInChI=1S/C24H23ClFN7O3S/c1-27-22-17(9-13-11-29-24(32-21(13)31-22)30-15-5-3-6-15)16-7-4-8-18(20(16)26)33-37(34,35)19-10-14(25)12-28-23(19)36-2/h4,7-12,15,33H,3,5-6H2,1-2H3,(H2,27,29,30,31,32)
InChIKeyASYHMEMSQQKERH-UHFFFAOYSA-N
XLogP4.69
TPSA131.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide (CID 164934675) is 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide is CNc1nc2nc(NC3CCC3)ncc2cc1-c1cccc(NS(=O)(=O)c2cc(Cl)cnc2OC)c1F.
What is the InChIKey of 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is ASYHMEMSQQKERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O3S/c1-27-22-17(9-13-11-29-24(32-21(13)31-22)30-15-5-3-6-15)16-7-4-8-18(20(16)26)33-37(34,35)19-10-14(25)12-28-23(19)36-2/h4,7-12,15,33H,3,5-6H2,1-2H3,(H2,27,29,30,31,32).
What are the key properties of 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 544.01 g/mol, XLogP of 4.69, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[2-(cyclobutylamino)-7-(methylamino)pyrido[2,3-d]pyrimidin-6-yl]-2-fluorophenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164934675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).