2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide

C33H44F2N6O4S — CID 174192452

IUPAC2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide
SMILESCc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)c(=O)n(CC(=O)NCCCCN3CC(C)C3)c2n1
InChIInChI=1S/C33H44F2N6O4S/c1-21-18-40(19-21)13-6-5-12-36-29(42)20-41-31-28(17-27(32(41)43)24-10-14-46(44,45)15-11-24)30(38-23(3)39-31)37-22(2)25-8-7-9-26(16-25)33(4,34)35/h7-9,16-17,21-22,24H,5-6,10-15,18-20H2,1-4H3,(H,36,42)(H,37,38,39)/t22-/m1/s1
InChIKeyCITGLTISZGJFCN-JOCHJYFZSA-N
MW658.82 g/mol
LogP4.53
Rot. Bonds12

About 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide

2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide (PubChem CID 174192452) has the molecular formula C33H44F2N6O4S and a molecular weight of 658.82 g/mol. Its IUPAC name is 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide.

Molecular Properties

Compound Name2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide
PubChem CID174192452
Molecular FormulaC33H44F2N6O4S
Molecular Weight658.82 g/mol
Exact Mass658.31
IUPAC Name2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide
SMILESCc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)c(=O)n(CC(=O)NCCCCN3CC(C)C3)c2n1
InChIInChI=1S/C33H44F2N6O4S/c1-21-18-40(19-21)13-6-5-12-36-29(42)20-41-31-28(17-27(32(41)43)24-10-14-46(44,45)15-11-24)30(38-23(3)39-31)37-22(2)25-8-7-9-26(16-25)33(4,34)35/h7-9,16-17,21-22,24H,5-6,10-15,18-20H2,1-4H3,(H,36,42)(H,37,38,39)/t22-/m1/s1
InChIKeyCITGLTISZGJFCN-JOCHJYFZSA-N
XLogP4.53
TPSA126.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.82
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide?
The IUPAC name of 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide (CID 174192452) is 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide.
What is the SMILES notation for 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide?
The canonical SMILES for 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide is Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2)c2cc(C3CCS(=O)(=O)CC3)c(=O)n(CC(=O)NCCCCN3CC(C)C3)c2n1.
What is the InChIKey of 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide?
The InChIKey is CITGLTISZGJFCN-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H44F2N6O4S/c1-21-18-40(19-21)13-6-5-12-36-29(42)20-41-31-28(17-27(32(41)43)24-10-14-46(44,45)15-11-24)30(38-23(3)39-31)37-22(2)25-8-7-9-26(16-25)33(4,34)35/h7-9,16-17,21-22,24H,5-6,10-15,18-20H2,1-4H3,(H,36,42)(H,37,38,39)/t22-/m1/s1.
What are the key properties of 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide?
2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide has a molecular weight of 658.82 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1R)-1-[3-(1,1-difluoroethyl)phenyl]ethyl]amino]-6-(1,1-dioxothian-4-yl)-2-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[4-(3-methylazetidin-1-yl)butyl]acetamide is sourced from PubChem (CID 174192452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).