4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C28H33FN6O — CID 21114411

IUPAC4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2[C@@H](C)c1ccccc1
InChIInChI=1S/C28H33FN6O/c1-19-17-22(29)11-12-23(19)25-24-18-31-28(36)35(20(2)21-9-4-3-5-10-21)26(24)33-27(32-25)30-13-8-16-34-14-6-7-15-34/h3-5,9-12,17,20H,6-8,13-16,18H2,1-2H3,(H,31,36)(H,30,32,33)/t20-/m0/s1
InChIKeyVUQQOYATKRZCAT-FQEVSTJZSA-N
MW488.61 g/mol
LogP5.28
Rot. Bonds8

About 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 21114411) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID21114411
Molecular FormulaC28H33FN6O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2[C@@H](C)c1ccccc1
InChIInChI=1S/C28H33FN6O/c1-19-17-22(29)11-12-23(19)25-24-18-31-28(36)35(20(2)21-9-4-3-5-10-21)26(24)33-27(32-25)30-13-8-16-34-14-6-7-15-34/h3-5,9-12,17,20H,6-8,13-16,18H2,1-2H3,(H,31,36)(H,30,32,33)/t20-/m0/s1
InChIKeyVUQQOYATKRZCAT-FQEVSTJZSA-N
XLogP5.28
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 21114411) is 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is Cc1cc(F)ccc1-c1nc(NCCCN2CCCC2)nc2c1CNC(=O)N2[C@@H](C)c1ccccc1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is VUQQOYATKRZCAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-19-17-22(29)11-12-23(19)25-24-18-31-28(36)35(20(2)21-9-4-3-5-10-21)26(24)33-27(32-25)30-13-8-16-34-14-6-7-15-34/h3-5,9-12,17,20H,6-8,13-16,18H2,1-2H3,(H,31,36)(H,30,32,33)/t20-/m0/s1.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 488.61 g/mol, XLogP of 5.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-8-[(1S)-1-phenylethyl]-2-(3-pyrrolidin-1-ylpropylamino)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 21114411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).