7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide

C34H48N8O3 — CID 51035762

IUPAC7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(C)CC5)CC4)c4c3OCC4)nc2N1C1CCCC1
InChIInChI=1S/C34H48N8O3/c1-4-28-33(44)40(3)29-21-35-34(38-31(29)42(28)24-7-5-6-8-24)37-27-14-13-26(25-15-20-45-30(25)27)32(43)36-22-9-11-23(12-10-22)41-18-16-39(2)17-19-41/h13-14,21-24,28H,4-12,15-20H2,1-3H3,(H,36,43)(H,35,37,38)/t22?,23?,28-/m1/s1
InChIKeyWBNFUWPMTRNZQB-BTOOTBGFSA-N
MW616.81 g/mol
LogP3.95
Rot. Bonds7

About 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide

7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 51035762) has the molecular formula C34H48N8O3 and a molecular weight of 616.81 g/mol. Its IUPAC name is 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide
PubChem CID51035762
Molecular FormulaC34H48N8O3
Molecular Weight616.81 g/mol
Exact Mass616.38
IUPAC Name7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(C)CC5)CC4)c4c3OCC4)nc2N1C1CCCC1
InChIInChI=1S/C34H48N8O3/c1-4-28-33(44)40(3)29-21-35-34(38-31(29)42(28)24-7-5-6-8-24)37-27-14-13-26(25-15-20-45-30(25)27)32(43)36-22-9-11-23(12-10-22)41-18-16-39(2)17-19-41/h13-14,21-24,28H,4-12,15-20H2,1-3H3,(H,36,43)(H,35,37,38)/t22?,23?,28-/m1/s1
InChIKeyWBNFUWPMTRNZQB-BTOOTBGFSA-N
XLogP3.95
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.81
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-4-carboxamide
CID 51038045
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 122187524
[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine;bis(N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide);7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 159469782
N-cyclohexyl-4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]benzamide
CID 163503299
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-(2-hydroxyethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 155553924
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-3-methoxybenzamide
CID 59139944
tert-butyl 4-[[4-[(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoyl]amino]piperidine-1-carboxylate
CID 68970010
lithium;azanide;carbanide;4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-piperidin-1-id-4-ylbenzamide
CID 155697934
(2R)-2-amino-4-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]piperidin-1-yl]butanoic acid
CID 66670410
(4aR,7aR)-2,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridine-3,6-dione;1,3,3a,4,6,6a-hexahydropentalene-2,5-dione;N-[(4aR,6R,7aS)-2-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-carboxamide;(4aS,7aR)-spiro[1,2,3,4,4a,5,7,7a-octahydrocyclopenta[c]pyridine-6,2'-1,3-dioxolane];(4'aR,7'aR)-spiro[1,3-dioxolane-2,6'-2,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridine]-3'-one;tert-butyl (4'aS,7'aR)-spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,7a-hexahydro-1H-cyclopenta[c]pyridine]-2'-carboxylate;oxaldehyde;tetramethyl 2,5-dioxo-1,3,3a,4,6,6a-hexahydropentalene-1,3,4,6-tetracarboxylate
CID 161459970
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-[4-[[4-(2,6-dioxopiperidin-3-yl)anilino]methyl]piperidin-1-yl]cyclohexyl]-3-methoxybenzamide
CID 171652245
(2S)-2-amino-2-[2-[4-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methylbenzoyl]amino]piperidin-1-yl]ethyl]-3,3-dimethylbutanoic acid
CID 66670450

Frequently Asked Questions

What is the IUPAC name of 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The IUPAC name of 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide (CID 51035762) is 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide.
What is the SMILES notation for 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The canonical SMILES for 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide is CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(C)CC5)CC4)c4c3OCC4)nc2N1C1CCCC1.
What is the InChIKey of 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
The InChIKey is WBNFUWPMTRNZQB-BTOOTBGFSA-N. The full InChI is InChI=1S/C34H48N8O3/c1-4-28-33(44)40(3)29-21-35-34(38-31(29)42(28)24-7-5-6-8-24)37-27-14-13-26(25-15-20-45-30(25)27)32(43)36-22-9-11-23(12-10-22)41-18-16-39(2)17-19-41/h13-14,21-24,28H,4-12,15-20H2,1-3H3,(H,36,43)(H,35,37,38)/t22?,23?,28-/m1/s1.
What are the key properties of 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide?
7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 616.81 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-N-[4-(4-methylpiperazin-1-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 51035762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).