5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid

C33H40ClN5O6 — CID 171560464

IUPAC5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid
SMILESCC1CN(C(=O)CCCCOCc2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)c[nH]c1=O.O=CO
InChIInChI=1S/C32H38ClN5O4.CH2O2/c1-21-19-38(15-12-32(21,2)24-17-22(33)18-34-31(24)40)27(39)11-5-8-16-41-20-26-35-28-23-9-3-4-10-25(23)42-29(28)30(36-26)37-13-6-7-14-37;2-1-3/h3-4,9-10,17-18,21H,5-8,11-16,19-20H2,1-2H3,(H,34,40);1H,(H,2,3)
InChIKeyGXRYIUZJWUFWCX-UHFFFAOYSA-N
MW638.17 g/mol
LogP5.53
Rot. Bonds9

About 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid

5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid (PubChem CID 171560464) has the molecular formula C33H40ClN5O6 and a molecular weight of 638.17 g/mol. Its IUPAC name is 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid.

Molecular Properties

Compound Name5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid
PubChem CID171560464
Molecular FormulaC33H40ClN5O6
Molecular Weight638.17 g/mol
Exact Mass637.27
IUPAC Name5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid
SMILESCC1CN(C(=O)CCCCOCc2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)c[nH]c1=O.O=CO
InChIInChI=1S/C32H38ClN5O4.CH2O2/c1-21-19-38(15-12-32(21,2)24-17-22(33)18-34-31(24)40)27(39)11-5-8-16-41-20-26-35-28-23-9-3-4-10-25(23)42-29(28)30(36-26)37-13-6-7-14-37;2-1-3/h3-4,9-10,17-18,21H,5-8,11-16,19-20H2,1-2H3,(H,34,40);1H,(H,2,3)
InChIKeyGXRYIUZJWUFWCX-UHFFFAOYSA-N
XLogP5.53
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;5-bromo-3-[3,4-dimethyl-1-[3-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one
CID 171560749
3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-5-ethynyl-1H-pyridin-2-one;formic acid;pyrrolidine
CID 171560506
5-bromo-3-[3,4-dimethyl-1-[4-[2-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)ethoxy]butanoyl]piperidin-4-yl]-1H-pyridin-2-one
CID 171560720
5-chloro-3-[3,4-dimethyl-1-[3-[2-[4-(pyrrolidin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]ethoxy]propanoyl]piperidin-4-yl]-1H-pyridin-2-one
CID 171560574
5-chloro-3-[1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one
CID 171560480
N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)butyl]-N-(2-methylpropyl)-2-[3-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)propoxy]acetamide;formic acid
CID 171560560
N-[3-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethyl-5-[3-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]propoxy]pentyl]formamide;methoxymethane
CID 171560500
4-[4-(5-chloro-2-oxo-1H-pyridin-3-yl)-3,4-dimethylpiperidin-1-yl]-4-oxobutanal
CID 171560530
[(E)-5-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)pent-4-enyl] 4-(5-chloro-2-fluoro-3-pyridinyl)-3,4-dimethylpiperidine-1-carboxylate
CID 171560517
5-chloro-3-[(4S)-1-[2-[4-(7-chloro-4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)-4,4-difluorobutoxy]acetyl]-3,4-dimethylpiperidin-4-yl]-1H-pyridin-2-one;ethynol;pyrrolidine
CID 171560703
5-chloro-3-(4-fluoro-3-methylpiperidin-4-yl)-1H-pyridin-2-one;N-(2-hydroxyethyl)-2-(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)acetamide
CID 171560679
(4R)-4-(5-chloro-2-oxo-1H-pyridin-3-yl)-4-fluoro-3-methylpiperidine-1-carboxamide;2-(difluoromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine;ethynol
CID 166125060

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid?
The IUPAC name of 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid (CID 171560464) is 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid.
What is the SMILES notation for 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid?
The canonical SMILES for 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid is CC1CN(C(=O)CCCCOCc2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)c[nH]c1=O.O=CO.
What is the InChIKey of 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid?
The InChIKey is GXRYIUZJWUFWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O4.CH2O2/c1-21-19-38(15-12-32(21,2)24-17-22(33)18-34-31(24)40)27(39)11-5-8-16-41-20-26-35-28-23-9-3-4-10-25(23)42-29(28)30(36-26)37-13-6-7-14-37;2-1-3/h3-4,9-10,17-18,21H,5-8,11-16,19-20H2,1-2H3,(H,34,40);1H,(H,2,3).
What are the key properties of 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid?
5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid has a molecular weight of 638.17 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[3,4-dimethyl-1-[5-[(4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-yl)methoxy]pentanoyl]piperidin-4-yl]-1H-pyridin-2-one;formic acid is sourced from PubChem (CID 171560464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).