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

C46H54FN13O4 — CID 178071273

IUPAC2-[[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
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NC5CC6(C5)CC(Nc5nc(F)ccc5C(=O)Nc5cn(C)c(C7CC7)n5)C6)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C46H54FN13O4/c1-26-34-23-49-45(56-42(34)60(31-6-4-5-7-31)44(64)39(26)27(2)61)55-36-13-10-32(22-48-36)59-16-14-58(15-17-59)25-38(62)50-29-18-46(19-29)20-30(21-46)51-40-33(11-12-35(47)52-40)43(63)54-37-24-57(3)41(53-37)28-8-9-28/h10-13,22-24,28-31H,4-9,14-21,25H2,1-3H3,(H,50,62)(H,51,52)(H,54,63)(H,48,49,55,56)
InChIKeyZEAKNFJHXUOPAY-UHFFFAOYSA-N
MW872.02 g/mol
LogP5.62
Rot. Bonds13

About 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

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 (PubChem CID 178071273) has the molecular formula C46H54FN13O4 and a molecular weight of 872.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID178071273
Molecular FormulaC46H54FN13O4
Molecular Weight872.02 g/mol
Exact Mass871.44
IUPAC Name2-[[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
SMILESCC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NC5CC6(C5)CC(Nc5nc(F)ccc5C(=O)Nc5cn(C)c(C7CC7)n5)C6)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIInChI=1S/C46H54FN13O4/c1-26-34-23-49-45(56-42(34)60(31-6-4-5-7-31)44(64)39(26)27(2)61)55-36-13-10-32(22-48-36)59-16-14-58(15-17-59)25-38(62)50-29-18-46(19-29)20-30(21-46)51-40-33(11-12-35(47)52-40)43(63)54-37-24-57(3)41(53-37)28-8-9-28/h10-13,22-24,28-31H,4-9,14-21,25H2,1-3H3,(H,50,62)(H,51,52)(H,54,63)(H,48,49,55,56)
InChIKeyZEAKNFJHXUOPAY-UHFFFAOYSA-N
XLogP5.62
TPSA197.19 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.02
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

US9464092, Ppp
CID 86302988
4-[[5-[(3S)-4-(cyclopropylmethyl)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304064
(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
[6-[(8-Cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]-piperazin-1-ylmethanone
CID 58299885
7-cyclopentyl-N,N-dimethyl-2-[[5-(1-oxo-2,9-diazaspiro[5.5]undecan-2-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 67355422
US9464092, Nnn
CID 86279889
US9464092, Ooo
CID 86302987
4-[[5-[4-(Cyclopropylmethyl)-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]amino]spiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-10-one
CID 86304862
US11084800, Cpd No. 560
CID 162533564
US9527857, Ppp
CID 90441469
7-cyclopentyl-2-[[5-[4-[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-N,N-dimethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 137657274
4-[[5-[6-[(6-cyclopropyl-3-pyridinyl)amino]-2-fluoropyridine-3-carbonyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 67447135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CC(=O)NC5CC6(C5)CC(Nc5nc(F)ccc5C(=O)Nc5cn(C)c(C7CC7)n5)C6)CC4)cn3)nc2n(C2CCCC2)c1=O.
What is the InChIKey of 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?
The InChIKey is ZEAKNFJHXUOPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54FN13O4/c1-26-34-23-49-45(56-42(34)60(31-6-4-5-7-31)44(64)39(26)27(2)61)55-36-13-10-32(22-48-36)59-16-14-58(15-17-59)25-38(62)50-29-18-46(19-29)20-30(21-46)51-40-33(11-12-35(47)52-40)43(63)54-37-24-57(3)41(53-37)28-8-9-28/h10-13,22-24,28-31H,4-9,14-21,25H2,1-3H3,(H,50,62)(H,51,52)(H,54,63)(H,48,49,55,56).
What are the key properties of 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?
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 has a molecular weight of 872.02 g/mol, XLogP of 5.62, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178071273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).