3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C25H30N6O — CID 123536199

IUPAC3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(c4cccc(CCN5CCNCC5)c4)NC3NC2=O)cc1
InChIInChI=1S/C25H30N6O/c26-16-19-4-6-22(7-5-19)31-17-21-15-23(28-24(21)29-25(31)32)20-3-1-2-18(14-20)8-11-30-12-9-27-10-13-30/h1-7,14-15,17,24,27-28H,8-13,16,26H2,(H,29,32)
InChIKeyCLWAHTYIOCPMPP-UHFFFAOYSA-N
MW430.56 g/mol
LogP1.98
Rot. Bonds6

About 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123536199) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123536199
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCc1ccc(N2C=C3C=C(c4cccc(CCN5CCNCC5)c4)NC3NC2=O)cc1
InChIInChI=1S/C25H30N6O/c26-16-19-4-6-22(7-5-19)31-17-21-15-23(28-24(21)29-25(31)32)20-3-1-2-18(14-20)8-11-30-12-9-27-10-13-30/h1-7,14-15,17,24,27-28H,8-13,16,26H2,(H,29,32)
InChIKeyCLWAHTYIOCPMPP-UHFFFAOYSA-N
XLogP1.98
TPSA85.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(2-oxo-2-piperazin-1-ylethyl)amino]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123497438
3-(2-piperazin-1-ylethyl)aniline
CID 82071066
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
6-[(4R,5S)-4-amino-5-(hydroxymethyl)oxolan-2-yl]-3-[4-(aminomethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123349824
1-[2-(3-bromophenyl)ethyl]piperazine
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1-[2-(3-methylphenyl)ethyl]piperazine;dihydrochloride
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2-[3-(2-piperazin-1-ylethyl)phenyl]-4,5-dihydro-1,3-oxazole
CID 117402586
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
1-[2-[3-(4-methylcyclohexyl)phenyl]ethyl]piperazine
CID 117462174
bis(1-(2-phenylethyl)piperazine);dihydrochloride
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1-[2-[3-(2,2-difluoroethyl)phenyl]ethyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123536199) is 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCc1ccc(N2C=C3C=C(c4cccc(CCN5CCNCC5)c4)NC3NC2=O)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is CLWAHTYIOCPMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O/c26-16-19-4-6-22(7-5-19)31-17-21-15-23(28-24(21)29-25(31)32)20-3-1-2-18(14-20)8-11-30-12-9-27-10-13-30/h1-7,14-15,17,24,27-28H,8-13,16,26H2,(H,29,32).
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 430.56 g/mol, XLogP of 1.98, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-[3-(2-piperazin-1-ylethyl)phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123536199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).