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

C22H23F3N6O — CID 167142615

IUPAC4-[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
SMILESFC(F)(F)c1cnc(NC2CCCNC2)nc1-c1c[nH]c2nc(C3=CCOCC3)ccc12
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)17-12-28-21(29-14-2-1-7-26-10-14)31-19(17)16-11-27-20-15(16)3-4-18(30-20)13-5-8-32-9-6-13/h3-5,11-12,14,26H,1-2,6-10H2,(H,27,30)(H,28,29,31)
InChIKeyPSXIVNJKJRIQFT-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.01
Rot. Bonds4

About 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

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 (PubChem CID 167142615) has the molecular formula C22H23F3N6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID167142615
Molecular FormulaC22H23F3N6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name4-[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
SMILESFC(F)(F)c1cnc(NC2CCCNC2)nc1-c1c[nH]c2nc(C3=CCOCC3)ccc12
InChIInChI=1S/C22H23F3N6O/c23-22(24,25)17-12-28-21(29-14-2-1-7-26-10-14)31-19(17)16-11-27-20-15(16)3-4-18(30-20)13-5-8-32-9-6-13/h3-5,11-12,14,26H,1-2,6-10H2,(H,27,30)(H,28,29,31)
InChIKeyPSXIVNJKJRIQFT-UHFFFAOYSA-N
XLogP4.01
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
4-(6-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175604518
4-(6-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170710859
formic acid;4-[6-(oxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317466
4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 167145511
4-[6-(3-ethylmorpholin-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 175472186
4-[6-[(3S)-3-ethylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 167142489
formic acid;4-[6-(3-methyloxan-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317500
4-(5-fluoro-6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 167142621
1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidine-4-carbonitrile
CID 167141952
[1-[3-[2-[[(3S)-piperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-yl]piperidin-4-yl]methanol
CID 164544558
N-[(3S)-piperidin-3-yl]-4-(6-pyrrolidin-1-yl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 145444159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is FC(F)(F)c1cnc(NC2CCCNC2)nc1-c1c[nH]c2nc(C3=CCOCC3)ccc12.
What is the InChIKey of 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?
The InChIKey is PSXIVNJKJRIQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O/c23-22(24,25)17-12-28-21(29-14-2-1-7-26-10-14)31-19(17)16-11-27-20-15(16)3-4-18(30-20)13-5-8-32-9-6-13/h3-5,11-12,14,26H,1-2,6-10H2,(H,27,30)(H,28,29,31).
What are the key properties of 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?
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 has a molecular weight of 444.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167142615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).