[(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

C32H35ClFN5O3 — CID 171560517

IUPAC[(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
SMILESCC1CN(C(=O)OCCC/C=C/c2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)cnc1F
InChIInChI=1S/C32H35ClFN5O3/c1-21-20-39(16-13-32(21,2)24-18-22(33)19-35-29(24)34)31(40)41-17-9-3-4-12-26-36-27-23-10-5-6-11-25(23)42-28(27)30(37-26)38-14-7-8-15-38/h4-6,10-12,18-19,21H,3,7-9,13-17,20H2,1-2H3/b12-4+
InChIKeyIUERODABMUWCLV-UUILKARUSA-N
MW592.12 g/mol
LogP7.39
Rot. Bonds7

About [(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

[(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 (PubChem CID 171560517) has the molecular formula C32H35ClFN5O3 and a molecular weight of 592.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID171560517
Molecular FormulaC32H35ClFN5O3
Molecular Weight592.12 g/mol
Exact Mass591.24
IUPAC Name[(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
SMILESCC1CN(C(=O)OCCC/C=C/c2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)cnc1F
InChIInChI=1S/C32H35ClFN5O3/c1-21-20-39(16-13-32(21,2)24-18-22(33)19-35-29(24)34)31(40)41-17-9-3-4-12-26-36-27-23-10-5-6-11-25(23)42-28(27)30(37-26)38-14-7-8-15-38/h4-6,10-12,18-19,21H,3,7-9,13-17,20H2,1-2H3/b12-4+
InChIKeyIUERODABMUWCLV-UUILKARUSA-N
XLogP7.39
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.12
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

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
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
tert-butyl (3S,4R)-4-[5-chloro-2-[(3S,5S)-1-[2-(hydroxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-3-pyridinyl]-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171724347
(2S,4S)-4-[[3-[(3S,4R)-1-carbamoyl-4-fluoro-3-methylpiperidin-4-yl]-5-chloro-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166125006
(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
5-[[4-[(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-pyridinyl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]-difluoromethoxy]pentanoic acid
CID 171724409
tert-butyl 4-(5-chloro-2-fluoro-3-pyridinyl)-4-fluoro-3-methylpiperidine-1-carboxylate
CID 171560605
(2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-hydroxy-3-methyloxan-4-yl]-2-pyridinyl]oxy]-1-[2-(difluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 166124937
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
2-chloro-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124766
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
tert-butyl (2S,4S)-4-[[5-chloro-3-[(3S,4R)-4-fluoro-3-methylpiperidin-4-yl]-2-pyridinyl]oxy]-1-[2-(prop-2-enoxymethyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]pyrrolidine-2-carboxylate
CID 171560686

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1CN(C(=O)OCCC/C=C/c2nc(N3CCCC3)c3oc4ccccc4c3n2)CCC1(C)c1cc(Cl)cnc1F.
What is the InChIKey of [(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?
The InChIKey is IUERODABMUWCLV-UUILKARUSA-N. The full InChI is InChI=1S/C32H35ClFN5O3/c1-21-20-39(16-13-32(21,2)24-18-22(33)19-35-29(24)34)31(40)41-17-9-3-4-12-26-36-27-23-10-5-6-11-25(23)42-28(27)30(37-26)38-14-7-8-15-38/h4-6,10-12,18-19,21H,3,7-9,13-17,20H2,1-2H3/b12-4+.
What are the key properties of [(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?
[(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 has a molecular weight of 592.12 g/mol, XLogP of 7.39, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 171560517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).