(7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

C20H30N6O — CID 148743753

IUPAC(7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCCn1c(C)cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)c1C
InChIInChI=1S/C20H30N6O/c1-8-26-12(4)9-15(14(26)6)10-21-20-22-13(5)16-18(24-20)25(7)17(11(2)3)19(27)23-16/h9,11,17H,8,10H2,1-7H3,(H,23,27)(H,21,22,24)/t17-/m0/s1
InChIKeyODIZFKMGICLPKG-KRWDZBQOSA-N
MW370.50 g/mol
LogP3.25
Rot. Bonds5

About (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 148743753) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID148743753
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name(7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCCn1c(C)cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)c1C
InChIInChI=1S/C20H30N6O/c1-8-26-12(4)9-15(14(26)6)10-21-20-22-13(5)16-18(24-20)25(7)17(11(2)3)19(27)23-16/h9,11,17H,8,10H2,1-7H3,(H,23,27)(H,21,22,24)/t17-/m0/s1
InChIKeyODIZFKMGICLPKG-KRWDZBQOSA-N
XLogP3.25
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 148743753) is (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is CCn1c(C)cc(CNc2nc(C)c3c(n2)N(C)[C@@H](C(C)C)C(=O)N3)c1C.
What is the InChIKey of (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is ODIZFKMGICLPKG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N6O/c1-8-26-12(4)9-15(14(26)6)10-21-20-22-13(5)16-18(24-20)25(7)17(11(2)3)19(27)23-16/h9,11,17H,8,10H2,1-7H3,(H,23,27)(H,21,22,24)/t17-/m0/s1.
What are the key properties of (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 370.50 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 148743753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).