3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

C24H35N5O — CID 123421903

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(N2C=C3C=C(CCC4CCCCC4)NC3NC2=O)cc1
InChIInChI=1S/C24H35N5O/c25-13-4-14-26-16-19-8-11-22(12-9-19)29-17-20-15-21(27-23(20)28-24(29)30)10-7-18-5-2-1-3-6-18/h8-9,11-12,15,17-18,23,26-27H,1-7,10,13-14,16,25H2,(H,28,30)
InChIKeyKKCNRKPRPJAUDP-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.71
Rot. Bonds9

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 123421903) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID123421903
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(N2C=C3C=C(CCC4CCCCC4)NC3NC2=O)cc1
InChIInChI=1S/C24H35N5O/c25-13-4-14-26-16-19-8-11-22(12-9-19)29-17-20-15-21(27-23(20)28-24(29)30)10-7-18-5-2-1-3-6-18/h8-9,11-12,15,17-18,23,26-27H,1-7,10,13-14,16,25H2,(H,28,30)
InChIKeyKKCNRKPRPJAUDP-UHFFFAOYSA-N
XLogP3.71
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-piperidin-4-ylethanesulfonamide
CID 123633278
2-[3-[4-[(3-aminopropylamino)methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-(oxan-4-ylmethyl)-N-piperidin-4-ylethanesulfonamide
CID 123873407
6-[3-(4-aminobutyl)-5-(trifluoromethyl)phenyl]-3-[4-[(3-aminopropylamino)methyl]phenyl]-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one
CID 123686571
2-[3-[[4-[6-(1,3-dithietan-2-yl)-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 123601940
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
2-[3-[[4-[6-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
CID 123313148
4-[3-[3-[4-[[3-(diaminomethylideneamino)propylamino]methyl]phenyl]-2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]butanimidamide
CID 123618291
N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
N-[(4-chlorophenyl)methyl]-2-cyclohexylethanamine
CID 63448624
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
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one (CID 123421903) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(N2C=C3C=C(CCC4CCCCC4)NC3NC2=O)cc1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is KKCNRKPRPJAUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c25-13-4-14-26-16-19-8-11-22(12-9-19)29-17-20-15-21(27-23(20)28-24(29)30)10-7-18-5-2-1-3-6-18/h8-9,11-12,15,17-18,23,26-27H,1-7,10,13-14,16,25H2,(H,28,30).
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 409.58 g/mol, XLogP of 3.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-(2-cyclohexylethyl)-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123421903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).