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

C27H28N8O4 — CID 141479665

IUPAC(2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide
SMILESCC(=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/C27H28N8O4/c1-16(36)12-33-26(38)23-24(31(3)27(33)39)29-15-34(23)17(2)25(37)35(20-7-4-5-10-28-20)22-9-6-8-21(30-22)32-13-18-11-19(18)14-32/h4-10,15,17-19H,11-14H2,1-3H3/t17-,18+,19+/m0/s1
InChIKeyGTBGOOCVHIFNHQ-IPMKNSEASA-N
MW528.57 g/mol
LogP1.66
Rot. Bonds7

About (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide (PubChem CID 141479665) has the molecular formula C27H28N8O4 and a molecular weight of 528.57 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-oxopropyl)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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide
PubChem CID141479665
Molecular FormulaC27H28N8O4
Molecular Weight528.57 g/mol
Exact Mass528.22
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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide
SMILESCC(=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/C27H28N8O4/c1-16(36)12-33-26(38)23-24(31(3)27(33)39)29-15-34(23)17(2)25(37)35(20-7-4-5-10-28-20)22-9-6-8-21(30-22)32-13-18-11-19(18)14-32/h4-10,15,17-19H,11-14H2,1-3H3/t17-,18+,19+/m0/s1
InChIKeyGTBGOOCVHIFNHQ-IPMKNSEASA-N
XLogP1.66
TPSA128.22 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 51.66
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-oxopropyl)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-oxopropyl)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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide (CID 141479665) is (2S)-N-[6-[(1S,5S)-3-azabicyclo[3.1.0]hexan-3-yl]-2-pyridinyl]-2-[3-methyl-2,6-dioxo-1-(2-oxopropyl)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-oxopropyl)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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide is CC(=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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide?
The InChIKey is GTBGOOCVHIFNHQ-IPMKNSEASA-N. The full InChI is InChI=1S/C27H28N8O4/c1-16(36)12-33-26(38)23-24(31(3)27(33)39)29-15-34(23)17(2)25(37)35(20-7-4-5-10-28-20)22-9-6-8-21(30-22)32-13-18-11-19(18)14-32/h4-10,15,17-19H,11-14H2,1-3H3/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-oxopropyl)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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide has a molecular weight of 528.57 g/mol, XLogP of 1.66, 7 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-oxopropyl)purin-7-yl]-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 141479665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).