N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C28H30F2N6O6S — CID 72947195

IUPACN-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H30F2N6O6S/c1-15-20-13-21(27(38)36(25(20)34-28(31)33-15)18-4-6-19(7-5-18)42-10-9-37)16-11-23(26(41-2)32-14-16)35-43(39,40)24-8-3-17(29)12-22(24)30/h3,8,11-14,18-19,35,37H,4-7,9-10H2,1-2H3,(H2,31,33,34)
InChIKeyKWTPJISSPDMVQD-UHFFFAOYSA-N
MW616.65 g/mol
LogP3.32
Rot. Bonds9

About N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 72947195) has the molecular formula C28H30F2N6O6S and a molecular weight of 616.65 g/mol. Its IUPAC name is N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID72947195
Molecular FormulaC28H30F2N6O6S
Molecular Weight616.65 g/mol
Exact Mass616.19
IUPAC NameN-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H30F2N6O6S/c1-15-20-13-21(27(38)36(25(20)34-28(31)33-15)18-4-6-19(7-5-18)42-10-9-37)16-11-23(26(41-2)32-14-16)35-43(39,40)24-8-3-17(29)12-22(24)30/h3,8,11-14,18-19,35,37H,4-7,9-10H2,1-2H3,(H2,31,33,34)
InChIKeyKWTPJISSPDMVQD-UHFFFAOYSA-N
XLogP3.32
TPSA171.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 72947195) is N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is KWTPJISSPDMVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O6S/c1-15-20-13-21(27(38)36(25(20)34-28(31)33-15)18-4-6-19(7-5-18)42-10-9-37)16-11-23(26(41-2)32-14-16)35-43(39,40)24-8-3-17(29)12-22(24)30/h3,8,11-14,18-19,35,37H,4-7,9-10H2,1-2H3,(H2,31,33,34).
What are the key properties of N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 616.65 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-amino-8-[4-(2-hydroxyethoxy)cyclohexyl]-4-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 72947195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).