2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid

C39H47FN10O4 — CID 178071493

IUPAC2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCN(C6CC(Nc7nc(F)ccc7C(=O)O)C6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C39H47FN10O4/c1-23-31-20-42-39(46-36(31)50(27-5-3-4-6-27)37(52)34(23)24(2)51)45-33-10-7-28(19-41-33)48-15-13-47(14-16-48)21-25-11-12-49(22-25)29-17-26(18-29)43-35-30(38(53)54)8-9-32(40)44-35/h7-10,19-20,25-27,29H,3-6,11-18,21-22H2,1-2H3,(H,43,44)(H,53,54)(H,41,42,45,46)
InChIKeyALKPEUNHSQHDQD-UHFFFAOYSA-N
MW738.87 g/mol
LogP4.88
Rot. Bonds11

About 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid

2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid (PubChem CID 178071493) has the molecular formula C39H47FN10O4 and a molecular weight of 738.87 g/mol. Its IUPAC name is 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
PubChem CID178071493
Molecular FormulaC39H47FN10O4
Molecular Weight738.87 g/mol
Exact Mass738.38
IUPAC Name2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCN(C6CC(Nc7nc(F)ccc7C(=O)O)C6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C39H47FN10O4/c1-23-31-20-42-39(46-36(31)50(27-5-3-4-6-27)37(52)34(23)24(2)51)45-33-10-7-28(19-41-33)48-15-13-47(14-16-48)21-25-11-12-49(22-25)29-17-26(18-29)43-35-30(38(53)54)8-9-32(40)44-35/h7-10,19-20,25-27,29H,3-6,11-18,21-22H2,1-2H3,(H,43,44)(H,53,54)(H,41,42,45,46)
InChIKeyALKPEUNHSQHDQD-UHFFFAOYSA-N
XLogP4.88
TPSA161.71 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.87
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid with MolForge

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Related Compounds

6-[4-[6-(4-Fluoropiperidin-1-yl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 11526155
6-[(3R)-4-[6-(4-fluoropiperidin-1-yl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
CID 59665541
6-{[5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}nicotinic acid
CID 68974270
2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopentyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide
CID 178071107
2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-N-[6-(dimethylamino)pyridazin-3-yl]-6-fluoropyridine-3-carboxamide
CID 178071157
2-[[3-[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazine-1-carbonyl]oxycyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid
CID 178071235
2-[[3-[[2-[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]-methylamino]cyclopentyl]amino]-6-fluoropyridine-3-carboxylic acid
CID 178071236
2-[[2-[[2-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]acetyl]amino]spiro[3.3]heptan-6-yl]amino]-N-(2-cyclopropyl-1-methylimidazol-4-yl)-6-fluoropyridine-3-carboxamide
CID 178071273
1-[[[5-[[6-(Ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carbonyl]amino]pyrimidin-2-yl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71622622
6-[[(2R)-1-cyclopentyl-2-ethyl-4-methyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl]amino]-5-methylpyridine-3-carboxylic acid
CID 117834739
4-[4-[6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]benzoic acid
CID 129276390
6-[(6-Acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]pyridine-3-carboxylic acid
CID 129276637

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?
The IUPAC name of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid (CID 178071493) is 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?
The canonical SMILES for 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC5CCN(C6CC(Nc7nc(F)ccc7C(=O)O)C6)C5)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?
The InChIKey is ALKPEUNHSQHDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47FN10O4/c1-23-31-20-42-39(46-36(31)50(27-5-3-4-6-27)37(52)34(23)24(2)51)45-33-10-7-28(19-41-33)48-15-13-47(14-16-48)21-25-11-12-49(22-25)29-17-26(18-29)43-35-30(38(53)54)8-9-32(40)44-35/h7-10,19-20,25-27,29H,3-6,11-18,21-22H2,1-2H3,(H,43,44)(H,53,54)(H,41,42,45,46).
What are the key properties of 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid?
2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid has a molecular weight of 738.87 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-[[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-pyridinyl]piperazin-1-yl]methyl]pyrrolidin-1-yl]cyclobutyl]amino]-6-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 178071493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).