N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide

C30H33N9O4 — CID 11997212

IUPACN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)n4cnc5ccccc54)nc3)nc21
InChIInChI=1S/C30H33N9O4/c1-2-11-37-27-25(28(40)39(30(37)42)21-8-9-21)33-26(34-27)20-7-10-24(31-18-20)36(13-12-35-14-16-43-17-15-35)29(41)38-19-32-22-5-3-4-6-23(22)38/h3-7,10,18-19,21H,2,8-9,11-17H2,1H3,(H,33,34)
InChIKeyCMFNFRFLCGGRKS-UHFFFAOYSA-N
MW583.65 g/mol
LogP2.85
Rot. Bonds8

About N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide

N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide (PubChem CID 11997212) has the molecular formula C30H33N9O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide
PubChem CID11997212
Molecular FormulaC30H33N9O4
Molecular Weight583.65 g/mol
Exact Mass583.27
IUPAC NameN-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide
SMILESCCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)n4cnc5ccccc54)nc3)nc21
InChIInChI=1S/C30H33N9O4/c1-2-11-37-27-25(28(40)39(30(37)42)21-8-9-21)33-26(34-27)20-7-10-24(31-18-20)36(13-12-35-14-16-43-17-15-35)29(41)38-19-32-22-5-3-4-6-23(22)38/h3-7,10,18-19,21H,2,8-9,11-17H2,1H3,(H,33,34)
InChIKeyCMFNFRFLCGGRKS-UHFFFAOYSA-N
XLogP2.85
TPSA136.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide with MolForge

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Related Compounds

Psb-KD107
CID 44437220
8-(1~{H}-benzimidazol-2-ylmethyl)-3-cyclopropyl-7-(phenylmethyl)purine-2,6-dione
CID 122506014
8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione
CID 134262452
2-(4-(2-(2-ethyl-1H-benzo[d]imidazol-1-yl)-9-methyl-6-morpholino-9H-purine-8-carbonyl)piperazin-1-yl)-2-methylpropanamide
CID 59605730
2-[4-[4-[2-(4-Morpholin-4-ylpiperidin-1-yl)-2-oxoethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 142379949
N-[[6-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]-2-pyridinyl]methyl]pyrazine-2-carboxamide
CID 57394933
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-methylpurine-2,6-dione
CID 122505997
7-benzyl-3-methyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122505999
7-benzyl-3-cyclopropyl-8-[(6-fluoro-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122506016
7-benzyl-3-cyclopropyl-8-[(6-morpholin-4-yl-1H-benzimidazol-2-yl)methyl]purine-2,6-dione
CID 122506030
7-benzyl-3-methyl-8-[[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]methyl]purine-2,6-dione
CID 122506031
8-(1H-benzimidazol-2-ylmethyl)-7-benzyl-3-propylpurine-2,6-dione
CID 122508413

Frequently Asked Questions

What is the IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide?
The IUPAC name of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide (CID 11997212) is N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide.
What is the SMILES notation for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide?
The canonical SMILES for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide is CCCn1c(=O)n(C2CC2)c(=O)c2[nH]c(-c3ccc(N(CCN4CCOCC4)C(=O)n4cnc5ccccc54)nc3)nc21.
What is the InChIKey of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide?
The InChIKey is CMFNFRFLCGGRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4/c1-2-11-37-27-25(28(40)39(30(37)42)21-8-9-21)33-26(34-27)20-7-10-24(31-18-20)36(13-12-35-14-16-43-17-15-35)29(41)38-19-32-22-5-3-4-6-23(22)38/h3-7,10,18-19,21H,2,8-9,11-17H2,1H3,(H,33,34).
What are the key properties of N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide?
N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide has a molecular weight of 583.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-cyclopropyl-2,6-dioxo-3-propyl-7H-purin-8-yl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)benzimidazole-1-carboxamide is sourced from PubChem (CID 11997212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).