(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide

C21H24N4O3 — CID 92897876

IUPAC(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C21H24N4O3/c26-21(22-11-15-6-4-10-27-15)14-5-3-9-25(12-14)20-19-18(23-13-24-20)16-7-1-2-8-17(16)28-19/h1-2,7-8,13-15H,3-6,9-12H2,(H,22,26)/t14-,15-/m0/s1
InChIKeyNECISVRANGHHJQ-GJZGRUSLSA-N
MW380.45 g/mol
LogP2.89
Rot. Bonds4

About (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide

(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (PubChem CID 92897876) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
PubChem CID92897876
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide
SMILESO=C(NC[C@@H]1CCCO1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1
InChIInChI=1S/C21H24N4O3/c26-21(22-11-15-6-4-10-27-15)14-5-3-9-25(12-14)20-19-18(23-13-24-20)16-7-1-2-8-17(16)28-19/h1-2,7-8,13-15H,3-6,9-12H2,(H,22,26)/t14-,15-/m0/s1
InChIKeyNECISVRANGHHJQ-GJZGRUSLSA-N
XLogP2.89
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326963
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-cycloheptylpiperidine-3-carboxamide
CID 92884501
(3R)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[2-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 51661841
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 50835015
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-(1-benzylpiperidin-4-yl)piperidine-3-carboxamide
CID 51661850
(3R)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[3-(N-ethylanilino)propyl]piperidine-3-carboxamide
CID 51661845
N-(oxolan-2-ylmethyl)-1-(6-phenylpyrimidin-4-yl)piperidine-3-carboxamide
CID 90519154
N-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2067836
(3R)-N-[[(2R)-oxolan-2-yl]methyl]-1-(3-propoxyquinoxalin-2-yl)piperidine-3-carboxamide
CID 129420371
(2S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 6546523
1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 46393051
tert-butyl N-[[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 133300884

Frequently Asked Questions

What is the IUPAC name of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide (CID 92897876) is (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is O=C(NC[C@@H]1CCCO1)[C@H]1CCCN(c2ncnc3c2oc2ccccc23)C1.
What is the InChIKey of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
The InChIKey is NECISVRANGHHJQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H24N4O3/c26-21(22-11-15-6-4-10-27-15)14-5-3-9-25(12-14)20-19-18(23-13-24-20)16-7-1-2-8-17(16)28-19/h1-2,7-8,13-15H,3-6,9-12H2,(H,22,26)/t14-,15-/m0/s1.
What are the key properties of (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide?
(3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide has a molecular weight of 380.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N-[[(2S)-oxolan-2-yl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92897876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).