1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

C18H20ClN5O — CID 56896923

IUPAC1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3c2CNC3)CC1
InChIInChI=1S/C18H20ClN5O/c19-13-3-1-12(2-4-13)17-22-15-10-21-9-14(15)18(23-17)24-7-5-11(6-8-24)16(20)25/h1-4,11,21H,5-10H2,(H2,20,25)
InChIKeySQMASHHFPQVHQK-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.10
Rot. Bonds3

About 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide

1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (PubChem CID 56896923) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
PubChem CID56896923
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3c2CNC3)CC1
InChIInChI=1S/C18H20ClN5O/c19-13-3-1-12(2-4-13)17-22-15-10-21-9-14(15)18(23-17)24-7-5-11(6-8-24)16(20)25/h1-4,11,21H,5-10H2,(H2,20,25)
InChIKeySQMASHHFPQVHQK-UHFFFAOYSA-N
XLogP2.10
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]-1,4-diazepan-5-one
CID 56884023
1-[6-(4-chlorophenyl)-4,5-dimethylpyridazin-3-yl]piperidine-4-carboxamide
CID 126829585
2-(4-chlorophenyl)-4-cyclopropyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114739651
(4aR,8aR)-2-(2-pyridin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 133115987
(3R)-N-ethyl-1-(2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 95222188
[4-(4-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl)phenyl]methanesulfinic acid
CID 174623074
4-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide
CID 95557701
1-(5-chloro-6-oxo-2-pyridin-4-yl-1H-pyrimidin-4-yl)piperidine-4-carboxamide
CID 137291501
4-[4-(3-acetamidopyrrolidin-1-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]benzamide;hydrochloride
CID 154891659
1-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 56870477
1-(5-chloro-3-fluoro-2-pyridinyl)piperidine-4-carboxamide
CID 79727259
ethyl 1-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)piperidine-4-carboxylate
CID 5261006

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide (CID 56896923) is 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3c2CNC3)CC1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
The InChIKey is SQMASHHFPQVHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c19-13-3-1-12(2-4-13)17-22-15-10-21-9-14(15)18(23-17)24-7-5-11(6-8-24)16(20)25/h1-4,11,21H,5-10H2,(H2,20,25).
What are the key properties of 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide?
1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide has a molecular weight of 357.85 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl]piperidine-4-carboxamide is sourced from PubChem (CID 56896923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).