1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone

C71H124ClN7O — CID 118394037

IUPAC1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(Nc3nc(Nc4ccc5c(C)n(C)nc5c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C71H124ClN7O/c1-62-66-52-51-65(60-68(66)77-78(62)3)75-70-73-61-67(72)69(76-70)74-64-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54-71(55-53-64)56-58-79(59-57-71)63(2)80/h51-52,60-61,64H,4-50,53-59H2,1-3H3,(H2,73,74,75,76)
InChIKeyMYAGIKGAWLEGTL-UHFFFAOYSA-N
MW1127.27 g/mol
LogP23.00
Rot. Bonds4

About 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone

1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone (PubChem CID 118394037) has the molecular formula C71H124ClN7O and a molecular weight of 1127.27 g/mol. Its IUPAC name is 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone.

Molecular Properties

Compound Name1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone
PubChem CID118394037
Molecular FormulaC71H124ClN7O
Molecular Weight1127.27 g/mol
Exact Mass1125.96
IUPAC Name1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone
SMILESCC(=O)N1CCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(Nc3nc(Nc4ccc5c(C)n(C)nc5c4)ncc3Cl)CC2)CC1
InChIInChI=1S/C71H124ClN7O/c1-62-66-52-51-65(60-68(66)77-78(62)3)75-70-73-61-67(72)69(76-70)74-64-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54-71(55-53-64)56-58-79(59-57-71)63(2)80/h51-52,60-61,64H,4-50,53-59H2,1-3H3,(H2,73,74,75,76)
InChIKeyMYAGIKGAWLEGTL-UHFFFAOYSA-N
XLogP23.00
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.27
LogP ≤ 523.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

3-[9-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]-3-oxopropanenitrile
CID 118394418
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939
tert-butyl 8-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]-2-azaspiro[4.5]decane-2-carboxylate
CID 118390043
1-[9-[[5-chloro-2-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.5]undecan-3-yl]propan-1-one
CID 118411031
2-[2-bromo-5-[[5-chloro-4-(cyclopentylamino)pyrimidin-2-yl]amino]phenyl]propan-2-ol
CID 155463496
1-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]piperidin-1-yl]ethanone
CID 123184963
4-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]benzaldehyde
CID 87670630
4-N-(3-azaspiro[5.5]undecan-9-yl)-5-chloro-2-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 118390037
1-[(1R,8S)-4-[[5-chloro-4-(ethylamino)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24963886
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-(trifluoromethyl)prop-2-enamide
CID 141464443
(2S)-1-[3-[[5-chloro-4-(cyclopropylamino)pyrimidin-2-yl]amino]phenyl]-2-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 67217910
ethyl 5-[4-[(1-acetylpiperidin-4-yl)amino]-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylate
CID 59354143

Frequently Asked Questions

What is the IUPAC name of 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone?
The IUPAC name of 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone (CID 118394037) is 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone.
What is the SMILES notation for 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone?
The canonical SMILES for 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone is CC(=O)N1CCC2(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(Nc3nc(Nc4ccc5c(C)n(C)nc5c4)ncc3Cl)CC2)CC1.
What is the InChIKey of 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone?
The InChIKey is MYAGIKGAWLEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H124ClN7O/c1-62-66-52-51-65(60-68(66)77-78(62)3)75-70-73-61-67(72)69(76-70)74-64-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54-71(55-53-64)56-58-79(59-57-71)63(2)80/h51-52,60-61,64H,4-50,53-59H2,1-3H3,(H2,73,74,75,76).
What are the key properties of 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone?
1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone has a molecular weight of 1127.27 g/mol, XLogP of 23.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[[5-chloro-2-[(2,3-dimethylindazol-6-yl)amino]pyrimidin-4-yl]amino]-3-azaspiro[5.51]heptapentacontan-3-yl]ethanone is sourced from PubChem (CID 118394037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).