trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine

C24H27F2N7O — CID 163915514

IUPACtrans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
SMILESCc1cnc(N[C@H]2CCC[C@@H]2NCC(F)F)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C24H27F2N7O/c1-12-9-29-24(31-18-6-4-5-17(18)27-11-20(25)26)32-22(12)16-10-28-23-15(16)7-8-19(30-23)21-13(2)33-34-14(21)3/h7-10,17-18,20,27H,4-6,11H2,1-3H3,(H,28,30)(H,29,31,32)/t17-,18-/m0/s1
InChIKeyIMRLRGFZEXIWBJ-ROUUACIJSA-N
MW467.52 g/mol
LogP4.79
Rot. Bonds7

About trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine

trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine (PubChem CID 163915514) has the molecular formula C24H27F2N7O and a molecular weight of 467.52 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
PubChem CID163915514
Molecular FormulaC24H27F2N7O
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Nametrans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
SMILESCc1cnc(N[C@H]2CCC[C@@H]2NCC(F)F)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12
InChIInChI=1S/C24H27F2N7O/c1-12-9-29-24(31-18-6-4-5-17(18)27-11-20(25)26)32-22(12)16-10-28-23-15(16)7-8-19(30-23)21-13(2)33-34-14(21)3/h7-10,17-18,20,27H,4-6,11H2,1-3H3,(H,28,30)(H,29,31,32)/t17-,18-/m0/s1
InChIKeyIMRLRGFZEXIWBJ-ROUUACIJSA-N
XLogP4.79
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine with MolForge

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Related Compounds

sulfane;sulfur dioxide;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine;trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine
CID 163915513
N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139335846
N-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-propylpyrimidin-2-amine
CID 139336037
tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;tert-butyl (3S)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1-carboxylate;sulfur dioxide
CID 163561932
cyclopentane;[(1R)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl] methanesulfonate;4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methyl-N-[(2S)-2-pyrrolidin-1-ylcyclobutyl]pyrimidin-2-amine;sulfur dioxide
CID 163596027
(3S,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 139330682
(3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 139330681
N-cyclohexyl-5-methyl-4-[6-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 163962167
tert-butyl N-[(1S,2S)-2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]cyclobutyl]carbamate
CID 163866101
2-[[4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]cyclopentan-1-ol
CID 139336046
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(1S,2R)-2-(3-fluoroazetidin-1-yl)cyclopentyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163779619
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-N-(4-methylcyclohexyl)pyrimidin-2-amine
CID 163844753

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine (CID 163915514) is trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine is Cc1cnc(N[C@H]2CCC[C@@H]2NCC(F)F)nc1-c1c[nH]c2nc(-c3c(C)noc3C)ccc12.
What is the InChIKey of trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?
The InChIKey is IMRLRGFZEXIWBJ-ROUUACIJSA-N. The full InChI is InChI=1S/C24H27F2N7O/c1-12-9-29-24(31-18-6-4-5-17(18)27-11-20(25)26)32-22(12)16-10-28-23-15(16)7-8-19(30-23)21-13(2)33-34-14(21)3/h7-10,17-18,20,27H,4-6,11H2,1-3H3,(H,28,30)(H,29,31,32)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine?
trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine has a molecular weight of 467.52 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-N-(2,2-difluoroethyl)-1-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]cyclopentane-1,2-diamine is sourced from PubChem (CID 163915514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).