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

C22H21F3N6O — CID 139335846

IUPACN-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H21F3N6O/c1-11-18(12(2)32-31-11)17-8-7-14-15(9-26-20(14)29-17)19-16(22(23,24)25)10-27-21(30-19)28-13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyMHAQZZKCKOVLLY-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.67
Rot. Bonds4

About 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

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 (PubChem CID 139335846) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID139335846
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC NameN-cyclopentyl-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H21F3N6O/c1-11-18(12(2)32-31-11)17-8-7-14-15(9-26-20(14)29-17)19-16(22(23,24)25)10-27-21(30-19)28-13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H,26,29)(H,27,28,30)
InChIKeyMHAQZZKCKOVLLY-UHFFFAOYSA-N
XLogP5.67
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
(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
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
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 139330972
azetidin-3-ol;4-[1-(benzenesulfonyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-N-cyclopentyl-5-(trifluoromethyl)pyrimidin-2-amine
CID 142624296
4-[6-(2,3-dihydrofuran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 167141993
(1R,2R,4S)-N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-amine
CID 166929426
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-7H-cyclopenta[b]pyridin-5-yl]-N-[(3R,6R)-6-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 163944155
4-[6-(3,6-dihydro-2H-pyran-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 167142615

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1ccc2c(-c3nc(NC4CCCC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 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?
The InChIKey is MHAQZZKCKOVLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-11-18(12(2)32-31-11)17-8-7-14-15(9-26-20(14)29-17)19-16(22(23,24)25)10-27-21(30-19)28-13-5-3-4-6-13/h7-10,13H,3-6H2,1-2H3,(H,26,29)(H,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 442.45 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139335846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).