2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide

C36H44FN7O3 — CID 66824169

IUPAC2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide
SMILESCN1CCCN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(NC(C)(C)C(N)=O)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CC1
InChIInChI=1S/C36H44FN7O3/c1-36(2,34(38)46)40-28-12-14-29(15-13-28)44-33(45)31-21-27(37)22-39-32(31)43(35(44)47)30-7-4-6-26(20-30)25-10-8-24(9-11-25)23-42-17-5-16-41(3)18-19-42/h4,6-11,20-22,28-29,40H,5,12-19,23H2,1-3H3,(H2,38,46)
InChIKeyCQRUHAMXOBLSCL-UHFFFAOYSA-N
MW641.79 g/mol
LogP3.83
Rot. Bonds8

About 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide

2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide (PubChem CID 66824169) has the molecular formula C36H44FN7O3 and a molecular weight of 641.79 g/mol. Its IUPAC name is 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide.

Molecular Properties

Compound Name2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide
PubChem CID66824169
Molecular FormulaC36H44FN7O3
Molecular Weight641.79 g/mol
Exact Mass641.35
IUPAC Name2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide
SMILESCN1CCCN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(NC(C)(C)C(N)=O)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CC1
InChIInChI=1S/C36H44FN7O3/c1-36(2,34(38)46)40-28-12-14-29(15-13-28)44-33(45)31-21-27(37)22-39-32(31)43(35(44)47)30-7-4-6-26(20-30)25-10-8-24(9-11-25)23-42-17-5-16-41(3)18-19-42/h4,6-11,20-22,28-29,40H,5,12-19,23H2,1-3H3,(H2,38,46)
InChIKeyCQRUHAMXOBLSCL-UHFFFAOYSA-N
XLogP3.83
TPSA118.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.79
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide?
The IUPAC name of 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide (CID 66824169) is 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide.
What is the SMILES notation for 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide?
The canonical SMILES for 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide is CN1CCCN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(NC(C)(C)C(N)=O)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CC1.
What is the InChIKey of 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide?
The InChIKey is CQRUHAMXOBLSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN7O3/c1-36(2,34(38)46)40-28-12-14-29(15-13-28)44-33(45)31-21-27(37)22-39-32(31)43(35(44)47)30-7-4-6-26(20-30)25-10-8-24(9-11-25)23-42-17-5-16-41(3)18-19-42/h4,6-11,20-22,28-29,40H,5,12-19,23H2,1-3H3,(H2,38,46).
What are the key properties of 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide?
2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide has a molecular weight of 641.79 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]amino]-2-methylpropanamide is sourced from PubChem (CID 66824169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).