(5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one

C25H32N6O2 — CID 135181242

IUPAC(5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one
SMILESCC[C@@]1(CCC(C)C)N=C(N)N([C@H](C)c2cccc(C(=O)N3Cc4cncnc4C3)c2)C1=O
InChIInChI=1S/C25H32N6O2/c1-5-25(10-9-16(2)3)23(33)31(24(26)29-25)17(4)18-7-6-8-19(11-18)22(32)30-13-20-12-27-15-28-21(20)14-30/h6-8,11-12,15-17H,5,9-10,13-14H2,1-4H3,(H2,26,29)/t17-,25+/m1/s1
InChIKeyKCMPZNZGOWBIJT-NSYGIPOTSA-N
MW448.57 g/mol
LogP3.44
Rot. Bonds7

About (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one

(5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one (PubChem CID 135181242) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one.

Molecular Properties

Compound Name(5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one
PubChem CID135181242
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name(5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one
SMILESCC[C@@]1(CCC(C)C)N=C(N)N([C@H](C)c2cccc(C(=O)N3Cc4cncnc4C3)c2)C1=O
InChIInChI=1S/C25H32N6O2/c1-5-25(10-9-16(2)3)23(33)31(24(26)29-25)17(4)18-7-6-8-19(11-18)22(32)30-13-20-12-27-15-28-21(20)14-30/h6-8,11-12,15-17H,5,9-10,13-14H2,1-4H3,(H2,26,29)/t17-,25+/m1/s1
InChIKeyKCMPZNZGOWBIJT-NSYGIPOTSA-N
XLogP3.44
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one?
The IUPAC name of (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one (CID 135181242) is (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one.
What is the SMILES notation for (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one?
The canonical SMILES for (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one is CC[C@@]1(CCC(C)C)N=C(N)N([C@H](C)c2cccc(C(=O)N3Cc4cncnc4C3)c2)C1=O.
What is the InChIKey of (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one?
The InChIKey is KCMPZNZGOWBIJT-NSYGIPOTSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-5-25(10-9-16(2)3)23(33)31(24(26)29-25)17(4)18-7-6-8-19(11-18)22(32)30-13-20-12-27-15-28-21(20)14-30/h6-8,11-12,15-17H,5,9-10,13-14H2,1-4H3,(H2,26,29)/t17-,25+/m1/s1.
What are the key properties of (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one?
(5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one has a molecular weight of 448.57 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one is sourced from PubChem (CID 135181242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).