3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one

C25H31F2N7O2 — CID 162767468

IUPAC3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one
SMILESCN1CC2CC1CN2c1ccc(Nc2ncc(C(F)F)c(NC3COCCC(=O)N3)n2)c(C2CC2)c1
InChIInChI=1S/C25H31F2N7O2/c1-33-11-17-8-16(33)12-34(17)15-4-5-20(18(9-15)14-2-3-14)29-25-28-10-19(23(26)27)24(32-25)31-21-13-36-7-6-22(35)30-21/h4-5,9-10,14,16-17,21,23H,2-3,6-8,11-13H2,1H3,(H,30,35)(H2,28,29,31,32)
InChIKeyXQZXKHYEEDZMOO-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.20
Rot. Bonds7

About 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one

3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one (PubChem CID 162767468) has the molecular formula C25H31F2N7O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one
PubChem CID162767468
Molecular FormulaC25H31F2N7O2
Molecular Weight499.57 g/mol
Exact Mass499.25
IUPAC Name3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one
SMILESCN1CC2CC1CN2c1ccc(Nc2ncc(C(F)F)c(NC3COCCC(=O)N3)n2)c(C2CC2)c1
InChIInChI=1S/C25H31F2N7O2/c1-33-11-17-8-16(33)12-34(17)15-4-5-20(18(9-15)14-2-3-14)29-25-28-10-19(23(26)27)24(32-25)31-21-13-36-7-6-22(35)30-21/h4-5,9-10,14,16-17,21,23H,2-3,6-8,11-13H2,1H3,(H,30,35)(H2,28,29,31,32)
InChIKeyXQZXKHYEEDZMOO-UHFFFAOYSA-N
XLogP3.20
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one with MolForge

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Related Compounds

N-{(3s)-1-[2-(Methylamino)pyrimidin-4-Yl]pyrrolidin-3-Yl}-N'-{4-[(Morpholin-4-Yl)methyl]-3-(Trifluoromethyl)phenyl}urea
CID 117995570
Inlexisertib
CID 155269708
N-[2-[[2-[3-(morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081216
5-[[4-[[4-(2-Methylpropanoyl)morpholin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 21952411
1-[(1S,8R)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-methoxyethanone
CID 24965667
1-[4-[[4-(2-Methoxyethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]ethanone
CID 24965668
1-[(1R,8S)-4-[[4-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-10-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-10-yl]-2-methoxyethanone
CID 59518889
1-[3-[[2-[3-(Morpholin-4-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 67211249
5-[[4-[[1-(2-Methoxyethyl)-5-oxopyrrolidin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
CID 68531908
N-methyl-N-[3-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholine-4-carboxamide
CID 68533377
N-methyl-N-[2-[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]morpholine-4-carboxamide
CID 68534958
5-fluoro-2-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-N-(1,2,2,5,5-pentamethylpyrrolidin-3-yl)pyrimidine-2,4-diamine
CID 68665415

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one?
The IUPAC name of 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one (CID 162767468) is 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one.
What is the SMILES notation for 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one?
The canonical SMILES for 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one is CN1CC2CC1CN2c1ccc(Nc2ncc(C(F)F)c(NC3COCCC(=O)N3)n2)c(C2CC2)c1.
What is the InChIKey of 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one?
The InChIKey is XQZXKHYEEDZMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O2/c1-33-11-17-8-16(33)12-34(17)15-4-5-20(18(9-15)14-2-3-14)29-25-28-10-19(23(26)27)24(32-25)31-21-13-36-7-6-22(35)30-21/h4-5,9-10,14,16-17,21,23H,2-3,6-8,11-13H2,1H3,(H,30,35)(H2,28,29,31,32).
What are the key properties of 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one?
3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one has a molecular weight of 499.57 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-cyclopropyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)anilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]-1,4-oxazepan-5-one is sourced from PubChem (CID 162767468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).