(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide

C28H30N8O4 — CID 141479664

IUPAC(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)N(c2ccccn2)c2cccc(N3C[C@H]4C[C@@H]4C3)n2)n(C)c1=O
InChIInChI=1S/C28H30N8O4/c1-4-20(37)15-34-27(39)24-25(32(3)28(34)40)30-16-35(24)17(2)26(38)36(21-8-5-6-11-29-21)23-10-7-9-22(31-23)33-13-18-12-19(18)14-33/h5-11,16-19H,4,12-15H2,1-3H3/t17-,18+,19+/m0/s1
InChIKeyCQSQCAMLABIDLL-IPMKNSEASA-N
MW542.60 g/mol
LogP2.05
Rot. Bonds8

About (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide

(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide (PubChem CID 141479664) has the molecular formula C28H30N8O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide
PubChem CID141479664
Molecular FormulaC28H30N8O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide
SMILESCCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)N(c2ccccn2)c2cccc(N3C[C@H]4C[C@@H]4C3)n2)n(C)c1=O
InChIInChI=1S/C28H30N8O4/c1-4-20(37)15-34-27(39)24-25(32(3)28(34)40)30-16-35(24)17(2)26(38)36(21-8-5-6-11-29-21)23-10-7-9-22(31-23)33-13-18-12-19(18)14-33/h5-11,16-19H,4,12-15H2,1-3H3/t17-,18+,19+/m0/s1
InChIKeyCQSQCAMLABIDLL-IPMKNSEASA-N
XLogP2.05
TPSA128.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide with MolForge

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Related Compounds

1-benzyl-3-propyl-1H,3H-pyrido(2,1-f)purine-2,4-dione
CID 10359522
Pimefyllin
CID 65597
3,7-Bis(2-methylpropyl)-8-pyridin-3-ylpurine-2,6-dione
CID 4330321
3-Butyl-7-ethyl-8-pyridin-2-ylpurine-2,6-dione
CID 9464177
3-Allyl-1-benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 9974009
1-Benzyl-3-(cyclopropylmethyl)purino[7,8-a]pyridine-2,4-dione
CID 10472803
1-Benzyl-3-cyclohexylmethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 10949114
1,3-Dibenzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 10970979
1-Benzyl-3-isobutyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 11046285
1-Benzyl-3-ethyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 11056301
1,3,7-trimethyl-8-(3-(4-phenylpiperazin-1-yl)propyl)-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 16812281
2-(1,3-dimethyl-2,6-dioxo-7-purinyl)-N-(phenylmethyl)-N-(2-pyridinyl)acetamide
CID 648426

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide (CID 141479664) is (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide is CCC(=O)Cn1c(=O)c2c(ncn2[C@@H](C)C(=O)N(c2ccccn2)c2cccc(N3C[C@H]4C[C@@H]4C3)n2)n(C)c1=O.
What is the InChIKey of (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is CQSQCAMLABIDLL-IPMKNSEASA-N. The full InChI is InChI=1S/C28H30N8O4/c1-4-20(37)15-34-27(39)24-25(32(3)28(34)40)30-16-35(24)17(2)26(38)36(21-8-5-6-11-29-21)23-10-7-9-22(31-23)33-13-18-12-19(18)14-33/h5-11,16-19H,4,12-15H2,1-3H3/t17-,18+,19+/m0/s1.
What are the key properties of (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide?
(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 542.60 g/mol, XLogP of 2.05, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxobutyl)purin-7-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 141479664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).