8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one

C39H45FN10O3 — CID 123337225

IUPAC8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-c3cc(CC(C)C4C(=O)N(C)c5cnc(-c6ccnc(F)c6)nc5N4C4CCCC4)[nH]c(=O)c3)nc2N1C1CCCC1
InChIInChI=1S/C39H45FN10O3/c1-5-28-38(52)47(3)29-20-43-35(46-36(29)49(28)26-10-6-7-11-26)24-17-25(44-32(51)19-24)16-22(2)33-39(53)48(4)30-21-42-34(23-14-15-41-31(40)18-23)45-37(30)50(33)27-12-8-9-13-27/h14-15,17-22,26-28,33H,5-13,16H2,1-4H3,(H,44,51)
InChIKeyGXTWGUJCYLAHLE-UHFFFAOYSA-N
MW720.85 g/mol
LogP5.30
Rot. Bonds8

About 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one

8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one (PubChem CID 123337225) has the molecular formula C39H45FN10O3 and a molecular weight of 720.85 g/mol. Its IUPAC name is 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
PubChem CID123337225
Molecular FormulaC39H45FN10O3
Molecular Weight720.85 g/mol
Exact Mass720.37
IUPAC Name8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-c3cc(CC(C)C4C(=O)N(C)c5cnc(-c6ccnc(F)c6)nc5N4C4CCCC4)[nH]c(=O)c3)nc2N1C1CCCC1
InChIInChI=1S/C39H45FN10O3/c1-5-28-38(52)47(3)29-20-43-35(46-36(29)49(28)26-10-6-7-11-26)24-17-25(44-32(51)19-24)16-22(2)33-39(53)48(4)30-21-42-34(23-14-15-41-31(40)18-23)45-37(30)50(33)27-12-8-9-13-27/h14-15,17-22,26-28,33H,5-13,16H2,1-4H3,(H,44,51)
InChIKeyGXTWGUJCYLAHLE-UHFFFAOYSA-N
XLogP5.30
TPSA144.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.85
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one with MolForge

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Launch Full Analysis

Related Compounds

6-acetyl-8-cyclopentyl-2-((5-(4-ethylpiperazin-1-yl)pyridin-2-yl)amino)-5-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 134144635
6-Acetyl-2-[[5-[4-[2-(2-aminoethylamino)acetyl]piperazin-1-yl]-2-pyridinyl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 134156416
N-[(3S)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494027
N-[(3R)-1-[2-anilino-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]prop-2-enamide
CID 141494048
US20230399327, Example 79
CID 167049822
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
(2S,4S)-4-[8-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]octanoylamino]-N-(2,6-difluorophenyl)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 156018714
[4-(4-Methylpiperazin-1-yl)piperidin-1-yl]-[5-[[4-(piperidin-4-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 166634717
7-Cyclopentyl-2-[5-(1-oxo-octahydro-pyrido[1,2-a]pyrazin-2-yl)-pyridin-2-ylamino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid dimethylamide
CID 67355176
US20230399327, Example 74
CID 170795316
US11697648, Example 37
CID 156432574
US11697648, Example 252
CID 156511173

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one?
The IUPAC name of 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one (CID 123337225) is 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one.
What is the SMILES notation for 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one?
The canonical SMILES for 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(-c3cc(CC(C)C4C(=O)N(C)c5cnc(-c6ccnc(F)c6)nc5N4C4CCCC4)[nH]c(=O)c3)nc2N1C1CCCC1.
What is the InChIKey of 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one?
The InChIKey is GXTWGUJCYLAHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FN10O3/c1-5-28-38(52)47(3)29-20-43-35(46-36(29)49(28)26-10-6-7-11-26)24-17-25(44-32(51)19-24)16-22(2)33-39(53)48(4)30-21-42-34(23-14-15-41-31(40)18-23)45-37(30)50(33)27-12-8-9-13-27/h14-15,17-22,26-28,33H,5-13,16H2,1-4H3,(H,44,51).
What are the key properties of 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one?
8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one has a molecular weight of 720.85 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-[2-[2-[8-cyclopentyl-2-(2-fluoro-4-pyridinyl)-5-methyl-6-oxo-7H-pteridin-7-yl]propyl]-6-oxo-1H-pyridin-4-yl]-7-ethyl-5-methyl-7H-pteridin-6-one is sourced from PubChem (CID 123337225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).