8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one

C28H30ClFN6O3 — CID 71590432

IUPAC8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC(C)N1CCN(c2ccc(-c3nc(=O)n(CC(=O)N4CC[C@H](F)C4)c4c3oc3ccc(Cl)cc34)cn2)CC1
InChIInChI=1S/C28H30ClFN6O3/c1-17(2)33-9-11-34(12-10-33)23-6-3-18(14-31-23)25-27-26(21-13-19(29)4-5-22(21)39-27)36(28(38)32-25)16-24(37)35-8-7-20(30)15-35/h3-6,13-14,17,20H,7-12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyTZAPJGXNSQXSME-FQEVSTJZSA-N
MW553.04 g/mol
LogP3.96
Rot. Bonds5

About 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one

8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 71590432) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID71590432
Molecular FormulaC28H30ClFN6O3
Molecular Weight553.04 g/mol
Exact Mass552.21
IUPAC Name8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC(C)N1CCN(c2ccc(-c3nc(=O)n(CC(=O)N4CC[C@H](F)C4)c4c3oc3ccc(Cl)cc34)cn2)CC1
InChIInChI=1S/C28H30ClFN6O3/c1-17(2)33-9-11-34(12-10-33)23-6-3-18(14-31-23)25-27-26(21-13-19(29)4-5-22(21)39-27)36(28(38)32-25)16-24(37)35-8-7-20(30)15-35/h3-6,13-14,17,20H,7-12,15-16H2,1-2H3/t20-/m0/s1
InChIKeyTZAPJGXNSQXSME-FQEVSTJZSA-N
XLogP3.96
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.04
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 71590432) is 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is CC(C)N1CCN(c2ccc(-c3nc(=O)n(CC(=O)N4CC[C@H](F)C4)c4c3oc3ccc(Cl)cc34)cn2)CC1.
What is the InChIKey of 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is TZAPJGXNSQXSME-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H30ClFN6O3/c1-17(2)33-9-11-34(12-10-33)23-6-3-18(14-31-23)25-27-26(21-13-19(29)4-5-22(21)39-27)36(28(38)32-25)16-24(37)35-8-7-20(30)15-35/h3-6,13-14,17,20H,7-12,15-16H2,1-2H3/t20-/m0/s1.
What are the key properties of 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one?
8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 553.04 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 71590432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).