6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

C22H24F3N5O3 — CID 170572691

IUPAC6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CC(Oc2cc3c(N[C@H](C)C4=C(F)C(C(F)F)CC=C4)nc(C)nc3[nH]c2=O)C1
InChIInChI=1S/C22H24F3N5O3/c1-10(14-5-4-6-15(18(14)23)19(24)25)26-20-16-7-17(33-13-8-30(9-13)12(3)31)22(32)29-21(16)28-11(2)27-20/h4-5,7,10,13,15,19H,6,8-9H2,1-3H3,(H2,26,27,28,29,32)/t10-,15?/m1/s1
InChIKeyQQGDZGQJKBVEAU-INHVJJQHSA-N
MW463.46 g/mol
LogP3.10
Rot. Bonds6

About 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one

6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 170572691) has the molecular formula C22H24F3N5O3 and a molecular weight of 463.46 g/mol. Its IUPAC name is 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID170572691
Molecular FormulaC22H24F3N5O3
Molecular Weight463.46 g/mol
Exact Mass463.18
IUPAC Name6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESCC(=O)N1CC(Oc2cc3c(N[C@H](C)C4=C(F)C(C(F)F)CC=C4)nc(C)nc3[nH]c2=O)C1
InChIInChI=1S/C22H24F3N5O3/c1-10(14-5-4-6-15(18(14)23)19(24)25)26-20-16-7-17(33-13-8-30(9-13)12(3)31)22(32)29-21(16)28-11(2)27-20/h4-5,7,10,13,15,19H,6,8-9H2,1-3H3,(H2,26,27,28,29,32)/t10-,15?/m1/s1
InChIKeyQQGDZGQJKBVEAU-INHVJJQHSA-N
XLogP3.10
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Related Compounds

1-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7,8-dihydrofuro[3,2-h]quinazolin-6-yl]oxy]azetidin-1-yl]ethanone
CID 162383571
1-[(3S)-3-[4-[[(1R)-1-(3-amino-5-methylphenyl)ethyl]amino]-2,7-dimethylquinazolin-6-yl]oxypyrrolidin-1-yl]ethanone
CID 161104209
tert-butyl 4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]piperazine-1-carboxylate
CID 164918596
1-[3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-7-methoxy-1-methylphthalazin-6-yl]oxyazetidin-1-yl]ethanone
CID 162680257
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6-[1-(2-fluoroacetyl)-4-hydroxypiperidin-4-yl]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one
CID 162383613
2-methyl-4-[[(1R)-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]amino]-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-7-one
CID 164872863
cyclopropyl-[3-[[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-6-yl]oxy]azetidin-1-yl]methanone
CID 162383573
benzyl N-[2-[5-[(1R)-1-[[2-methyl-7-oxo-6-[(3S)-oxolan-3-yl]oxy-8H-pyrido[2,3-d]pyrimidin-4-yl]amino]ethyl]thiophen-3-yl]phenyl]carbamate
CID 175455964
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-N,2-dimethyl-N-(naphthalen-1-ylmethyl)-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 172750300
1-[(3S)-3-[6-(4-fluorophenyl)-4-[[(1R)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]amino]quinazolin-8-yl]oxypyrrolidin-1-yl]ethanone
CID 167090375
1-[3-[5-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methoxyimidazo[1,2-a]quinazolin-7-yl]oxypyrrolidin-1-yl]ethanone
CID 167435289
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-7-oxo-N-pyridin-2-yl-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 172821732

Frequently Asked Questions

What is the IUPAC name of 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one (CID 170572691) is 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is CC(=O)N1CC(Oc2cc3c(N[C@H](C)C4=C(F)C(C(F)F)CC=C4)nc(C)nc3[nH]c2=O)C1.
What is the InChIKey of 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is QQGDZGQJKBVEAU-INHVJJQHSA-N. The full InChI is InChI=1S/C22H24F3N5O3/c1-10(14-5-4-6-15(18(14)23)19(24)25)26-20-16-7-17(33-13-8-30(9-13)12(3)31)22(32)29-21(16)28-11(2)27-20/h4-5,7,10,13,15,19H,6,8-9H2,1-3H3,(H2,26,27,28,29,32)/t10-,15?/m1/s1.
What are the key properties of 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one?
6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 463.46 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-acetylazetidin-3-yl)oxy-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorocyclohexa-1,5-dien-1-yl]ethyl]amino]-2-methyl-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 170572691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).