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

C22H26F3N7O — CID 167145511

IUPAC4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H26F3N7O/c1-13-12-33-8-7-32(13)18-5-4-15-16(10-27-20(15)30-18)19-17(22(23,24)25)11-28-21(31-19)29-14-3-2-6-26-9-14/h4-5,10-11,13-14,26H,2-3,6-9,12H2,1H3,(H,27,30)(H,28,29,31)/t13-,14+/m0/s1
InChIKeyBVCAOGDUQSOOPH-UONOGXRCSA-N
MW461.49 g/mol
LogP3.43
Rot. Bonds4

About 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

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 (PubChem CID 167145511) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID167145511
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C22H26F3N7O/c1-13-12-33-8-7-32(13)18-5-4-15-16(10-27-20(15)30-18)19-17(22(23,24)25)11-28-21(31-19)29-14-3-2-6-26-9-14/h4-5,10-11,13-14,26H,2-3,6-9,12H2,1H3,(H,27,30)(H,28,29,31)/t13-,14+/m0/s1
InChIKeyBVCAOGDUQSOOPH-UONOGXRCSA-N
XLogP3.43
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1COCCN1c1ccc2c(-c3nc(N[C@@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of 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?
The InChIKey is BVCAOGDUQSOOPH-UONOGXRCSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-13-12-33-8-7-32(13)18-5-4-15-16(10-27-20(15)30-18)19-17(22(23,24)25)11-28-21(31-19)29-14-3-2-6-26-9-14/h4-5,10-11,13-14,26H,2-3,6-9,12H2,1H3,(H,27,30)(H,28,29,31)/t13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.49 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167145511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).