N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

C31H38ClN7O6S2 — CID 158840929

About N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 158840929) has the molecular formula C31H38ClN7O6S2 and a molecular weight of 704.28 g/mol. Its IUPAC name is N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
• PubChem CID: 158840929
• Molecular Formula: C31H38ClN7O6S2
• Molecular Weight: 704.28 g/mol
• Exact Mass: 703.20
• IUPAC Name: N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
• SMILES: C=S(=O)(CCOC)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCCNC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(Cl)c1
• InChI: InChI=1S/C31H38ClN7O6S2/c1-38(47(4,42)43)12-13-39-29-21(16-26(30(39)40)28-27(32)17-25(20-34-28)46(3,41)15-14-44-2)18-35-31(37-29)36-22-7-9-23(10-8-22)45-24-6-5-11-33-19-24/h7-10,16-18,20,24,33H,3,5-6,11-15,19H2,1-2,4H3,(H,35,36,37)
• InChIKey: NXYZGFAJHBNDAI-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 157.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.28
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (CID 158840929) is N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is C=S(=O)(CCOC)c1cnc(-c2cc3cnc(Nc4ccc(OC5CCCNC5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(Cl)c1.

What is the InChIKey of N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The InChIKey is NXYZGFAJHBNDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O6S2/c1-38(47(4,42)43)12-13-39-29-21(16-26(30(39)40)28-27(32)17-25(20-34-28)46(3,41)15-14-44-2)18-35-31(37-29)36-22-7-9-23(10-8-22)45-24-6-5-11-33-19-24/h7-10,16-18,20,24,33H,3,5-6,11-15,19H2,1-2,4H3,(H,35,36,37).

What are the key properties of N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 704.28 g/mol, XLogP of 2.99, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[3-chloro-5-(2-methoxyethyl-methylidene-oxo-λ6-sulfanyl)-2-pyridinyl]-7-oxo-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158840929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).