3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C23H29FN6O2 — CID 52953372

IUPAC3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CCC(=O)N4CC[C@H](F)C4)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H29FN6O2/c24-18-8-11-29(15-18)21(31)7-4-19-12-17-14-30(23(32)28-22(17)27-19)20-5-2-16(3-6-20)13-26-10-1-9-25/h2-3,5-6,12,14,18,26H,1,4,7-11,13,15,25H2,(H,27,28,32)/t18-/m0/s1
InChIKeyAEMAIDQMTKEABW-SFHVURJKSA-N
MW440.52 g/mol
LogP1.66
Rot. Bonds9

About 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 52953372) has the molecular formula C23H29FN6O2 and a molecular weight of 440.52 g/mol. Its IUPAC name is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID52953372
Molecular FormulaC23H29FN6O2
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESNCCCNCc1ccc(-n2cc3cc(CCC(=O)N4CC[C@H](F)C4)[nH]c3nc2=O)cc1
InChIInChI=1S/C23H29FN6O2/c24-18-8-11-29(15-18)21(31)7-4-19-12-17-14-30(23(32)28-22(17)27-19)20-5-2-16(3-6-20)13-26-10-1-9-25/h2-3,5-6,12,14,18,26H,1,4,7-11,13,15,25H2,(H,27,28,32)/t18-/m0/s1
InChIKeyAEMAIDQMTKEABW-SFHVURJKSA-N
XLogP1.66
TPSA109.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 52953372) is 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is NCCCNCc1ccc(-n2cc3cc(CCC(=O)N4CC[C@H](F)C4)[nH]c3nc2=O)cc1.
What is the InChIKey of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is AEMAIDQMTKEABW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN6O2/c24-18-8-11-29(15-18)21(31)7-4-19-12-17-14-30(23(32)28-22(17)27-19)20-5-2-16(3-6-20)13-26-10-1-9-25/h2-3,5-6,12,14,18,26H,1,4,7-11,13,15,25H2,(H,27,28,32)/t18-/m0/s1.
What are the key properties of 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 440.52 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-aminopropylamino)methyl]phenyl]-6-[3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 52953372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).