9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one

C30H34ClN9O2 — CID 135385349

IUPAC9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC5(CCCN(C)C5=O)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C30H34ClN9O2/c1-19(26-32-11-5-12-33-26)35-23-17-25(41)39(3)24-7-6-20(16-21(23)24)36-27-22(31)18-34-29(37-27)40-14-9-30(10-15-40)8-4-13-38(2)28(30)42/h5-7,11-12,16-19,35H,4,8-10,13-15H2,1-3H3,(H,34,36,37)
InChIKeyOFBDAARLWNAUPS-UHFFFAOYSA-N
MW588.12 g/mol
LogP4.53
Rot. Bonds6

About 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one

9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 135385349) has the molecular formula C30H34ClN9O2 and a molecular weight of 588.12 g/mol. Its IUPAC name is 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

Compound Name9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
PubChem CID135385349
Molecular FormulaC30H34ClN9O2
Molecular Weight588.12 g/mol
Exact Mass587.25
IUPAC Name9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC5(CCCN(C)C5=O)CC4)ncc3Cl)cc12)c1ncccn1
InChIInChI=1S/C30H34ClN9O2/c1-19(26-32-11-5-12-33-26)35-23-17-25(41)39(3)24-7-6-20(16-21(23)24)36-27-22(31)18-34-29(37-27)40-14-9-30(10-15-40)8-4-13-38(2)28(30)42/h5-7,11-12,16-19,35H,4,8-10,13-15H2,1-3H3,(H,34,36,37)
InChIKeyOFBDAARLWNAUPS-UHFFFAOYSA-N
XLogP4.53
TPSA121.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.12
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one with MolForge

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Launch Full Analysis

Related Compounds

6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one
CID 156571026
6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
CID 135386592
6-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinazolin-2-one
CID 162472418
8-[[5-chloro-2-(1-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
CID 174161120
4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-6-(hydroxyamino)-1-methylquinolin-2-one
CID 142478221
1-[5-chloro-4-[[4-[(1-cyanocyclopropyl)amino]-1-methyl-2-oxoquinolin-6-yl]amino]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 142478362
6-[[5-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
CID 142478321
(2S)-10-[[5-chloro-2-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 176936327
6-[(5-chloro-2-piperidin-1-ylpyrimidin-4-yl)amino]-1-methyl-3-pyrrol-1-ylquinolin-2-one
CID 167559467
6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentyl)quinolin-2-one;6-[[5-chloro-2-(4-ethylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-3-(3-oxopentyl)quinolin-2-one;6-[[5-chloro-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]amino]-1-methyl-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-2-one
CID 167612831
(2S)-10-[[5-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 171740089
5-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-3-(3-hydroxy-3-methylbutyl)-1-(2-hydroxy-2-methylpropyl)benzimidazol-2-one
CID 150095221

Frequently Asked Questions

What is the IUPAC name of 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
The IUPAC name of 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one (CID 135385349) is 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one.
What is the SMILES notation for 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
The canonical SMILES for 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one is CC(Nc1cc(=O)n(C)c2ccc(Nc3nc(N4CCC5(CCCN(C)C5=O)CC4)ncc3Cl)cc12)c1ncccn1.
What is the InChIKey of 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
The InChIKey is OFBDAARLWNAUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN9O2/c1-19(26-32-11-5-12-33-26)35-23-17-25(41)39(3)24-7-6-20(16-21(23)24)36-27-22(31)18-34-29(37-27)40-14-9-30(10-15-40)8-4-13-38(2)28(30)42/h5-7,11-12,16-19,35H,4,8-10,13-15H2,1-3H3,(H,34,36,37).
What are the key properties of 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one?
9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 588.12 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 135385349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).