3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C18H23N5O — CID 123440090

IUPAC3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNC1CCCN(Cc2ccc(N3C=C4C=CNC4NC3=O)cc2)C1
InChIInChI=1S/C18H23N5O/c19-15-2-1-9-22(12-15)10-13-3-5-16(6-4-13)23-11-14-7-8-20-17(14)21-18(23)24/h3-8,11,15,17,20H,1-2,9-10,12,19H2,(H,21,24)
InChIKeyPYCHCHSLSUXYJY-UHFFFAOYSA-N
MW325.42 g/mol
LogP1.47
Rot. Bonds3

About 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123440090) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123440090
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNC1CCCN(Cc2ccc(N3C=C4C=CNC4NC3=O)cc2)C1
InChIInChI=1S/C18H23N5O/c19-15-2-1-9-22(12-15)10-13-3-5-16(6-4-13)23-11-14-7-8-20-17(14)21-18(23)24/h3-8,11,15,17,20H,1-2,9-10,12,19H2,(H,21,24)
InChIKeyPYCHCHSLSUXYJY-UHFFFAOYSA-N
XLogP1.47
TPSA73.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

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Related Compounds

6-[2-(3-aminopiperidin-1-yl)ethyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123536245
4-[(3-aminopiperidin-1-yl)methyl]benzamide
CID 61295537
(3R)-1-[(4-phenylphenyl)methyl]piperidin-3-amine
CID 102977250
1-[(4-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119910124
4-[3-[4-[(3-aminopyrrolidin-1-yl)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylbenzenesulfonamide
CID 123666141
4-[[(3S)-3-aminopiperidin-1-yl]methyl]benzonitrile
CID 24904949
(3R)-1-[[4-(difluoromethoxy)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 167713987
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]piperidin-3-amine
CID 24904788
(3R)-1-[(4-bromo-3-chlorophenyl)methyl]piperidin-3-amine;hydrochloride
CID 120846008
1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 53422149
3-hydroxy-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 138706232
(3R)-1-[(3-bromo-4-methylphenyl)methyl]piperidin-3-amine
CID 99717486

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123440090) is 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NC1CCCN(Cc2ccc(N3C=C4C=CNC4NC3=O)cc2)C1.
What is the InChIKey of 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is PYCHCHSLSUXYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c19-15-2-1-9-22(12-15)10-13-3-5-16(6-4-13)23-11-14-7-8-20-17(14)21-18(23)24/h3-8,11,15,17,20H,1-2,9-10,12,19H2,(H,21,24).
What are the key properties of 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 325.42 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopiperidin-1-yl)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123440090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).