N-[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]-6-methylpyridine-2-carboxamide

C39H42FN7O3 — CID 25173406

IUPACN-[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]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCCN(C)CC6)cc5)c4)c3=O)CC2)n1
InChIInChI=1S/C39H42FN7O3/c1-26-6-3-9-35(42-26)37(48)43-31-14-16-32(17-15-31)47-38(49)34-23-30(40)24-41-36(34)46(39(47)50)33-8-4-7-29(22-33)28-12-10-27(11-13-28)25-45-19-5-18-44(2)20-21-45/h3-4,6-13,22-24,31-32H,5,14-21,25H2,1-2H3,(H,43,48)
InChIKeyFNNHJKFSYIKHHF-UHFFFAOYSA-N
MW675.81 g/mol
LogP5.11
Rot. Bonds7

About N-[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]-6-methylpyridine-2-carboxamide

N-[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]-6-methylpyridine-2-carboxamide (PubChem CID 25173406) has the molecular formula C39H42FN7O3 and a molecular weight of 675.81 g/mol. Its IUPAC name is N-[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]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[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]-6-methylpyridine-2-carboxamide
PubChem CID25173406
Molecular FormulaC39H42FN7O3
Molecular Weight675.81 g/mol
Exact Mass675.33
IUPAC NameN-[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]-6-methylpyridine-2-carboxamide
SMILESCc1cccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCCN(C)CC6)cc5)c4)c3=O)CC2)n1
InChIInChI=1S/C39H42FN7O3/c1-26-6-3-9-35(42-26)37(48)43-31-14-16-32(17-15-31)47-38(49)34-23-30(40)24-41-36(34)46(39(47)50)33-8-4-7-29(22-33)28-12-10-27(11-13-28)25-45-19-5-18-44(2)20-21-45/h3-4,6-13,22-24,31-32H,5,14-21,25H2,1-2H3,(H,43,48)
InChIKeyFNNHJKFSYIKHHF-UHFFFAOYSA-N
XLogP5.11
TPSA105.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[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]-6-methylpyridine-2-carboxamide?
The IUPAC name of N-[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]-6-methylpyridine-2-carboxamide (CID 25173406) is N-[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]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[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]-6-methylpyridine-2-carboxamide?
The canonical SMILES for N-[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]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCCN(C)CC6)cc5)c4)c3=O)CC2)n1.
What is the InChIKey of N-[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]-6-methylpyridine-2-carboxamide?
The InChIKey is FNNHJKFSYIKHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN7O3/c1-26-6-3-9-35(42-26)37(48)43-31-14-16-32(17-15-31)47-38(49)34-23-30(40)24-41-36(34)46(39(47)50)33-8-4-7-29(22-33)28-12-10-27(11-13-28)25-45-19-5-18-44(2)20-21-45/h3-4,6-13,22-24,31-32H,5,14-21,25H2,1-2H3,(H,43,48).
What are the key properties of N-[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]-6-methylpyridine-2-carboxamide?
N-[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]-6-methylpyridine-2-carboxamide has a molecular weight of 675.81 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 25173406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).