6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C38H44BrN9O3 — CID 175906692

IUPAC6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILES[2H]N1Cc2cc(CN3CCN(C4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)CC3)cc(Br)c2C1=O
InChIInChI=1S/C38H44BrN9O3/c1-23-30-21-42-38(44-35(30)48(28-5-3-4-6-28)37(51)33(23)24(2)49)43-32-8-7-29(20-40-32)46-11-9-27(10-12-46)47-15-13-45(14-16-47)22-25-17-26-19-41-36(50)34(26)31(39)18-25/h7-8,17-18,20-21,27-28H,3-6,9-16,19,22H2,1-2H3,(H,41,50)(H,40,42,43,44)/i/hD
InChIKeyFMLOSFUBBJMJNX-DYCDLGHISA-N
MW755.74 g/mol
LogP5.35
Rot. Bonds8

About 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 175906692) has the molecular formula C38H44BrN9O3 and a molecular weight of 755.74 g/mol. Its IUPAC name is 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
PubChem CID175906692
Molecular FormulaC38H44BrN9O3
Molecular Weight755.74 g/mol
Exact Mass754.28
IUPAC Name6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
SMILES[2H]N1Cc2cc(CN3CCN(C4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)CC3)cc(Br)c2C1=O
InChIInChI=1S/C38H44BrN9O3/c1-23-30-21-42-38(44-35(30)48(28-5-3-4-6-28)37(51)33(23)24(2)49)43-32-8-7-29(20-40-32)46-11-9-27(10-12-46)47-15-13-45(14-16-47)22-25-17-26-19-41-36(50)34(26)31(39)18-25/h7-8,17-18,20-21,27-28H,3-6,9-16,19,22H2,1-2H3,(H,41,50)(H,40,42,43,44)/i/hD
InChIKeyFMLOSFUBBJMJNX-DYCDLGHISA-N
XLogP5.35
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.74
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Launch Full Analysis

Related Compounds

6-acetyl-2-[[5-[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 118699829
5-[[4-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
CID 172610441
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-pyrrolidin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 10173482
3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 178071364
1-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 170379818
acetic acid;6-acetyl-8-cyclopentyl-5-methyl-2-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 175123063
6-acetyl-8-cyclopentyl-5-methyl-2-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 5330303
3-[4-[4-[4-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
CID 170586702
6-acetyl-8-cyclopentyl-2-[[5-[4-[(4-fluoropiperidin-4-yl)methyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 176736901
6-acetyl-2-[[5-(3-aminopyrrolidin-1-yl)-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 5330299
tert-butyl N-[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]ethyl]carbamate
CID 134605797
1-[1-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]azetidin-3-yl]piperidine-4-carboxylic acid
CID 118699885

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 175906692) is 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is [2H]N1Cc2cc(CN3CCN(C4CCN(c5ccc(Nc6ncc7c(C)c(C(C)=O)c(=O)n(C8CCCC8)c7n6)nc5)CC4)CC3)cc(Br)c2C1=O.
What is the InChIKey of 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is FMLOSFUBBJMJNX-DYCDLGHISA-N. The full InChI is InChI=1S/C38H44BrN9O3/c1-23-30-21-42-38(44-35(30)48(28-5-3-4-6-28)37(51)33(23)24(2)49)43-32-8-7-29(20-40-32)46-11-9-27(10-12-46)47-15-13-45(14-16-47)22-25-17-26-19-41-36(50)34(26)31(39)18-25/h7-8,17-18,20-21,27-28H,3-6,9-16,19,22H2,1-2H3,(H,41,50)(H,40,42,43,44)/i/hD.
What are the key properties of 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?
6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 755.74 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[[5-[4-[4-[(7-bromo-2-deuterio-1-oxo-3H-isoindol-5-yl)methyl]piperazin-1-yl]piperidin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 175906692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).