4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C22H26F3N7O — CID 175935616

IUPAC4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1C[C@H](c2nc(N)nc(-c3c[nH]c4nc(N5CCOCC5)ccc34)c2C(F)(F)F)CCN1
InChIInChI=1S/C22H26F3N7O/c1-12-10-13(4-5-27-12)18-17(22(23,24)25)19(31-21(26)30-18)15-11-28-20-14(15)2-3-16(29-20)32-6-8-33-9-7-32/h2-3,11-13,27H,4-10H2,1H3,(H,28,29)(H2,26,30,31)/t12-,13+/m0/s1
InChIKeyFEJKPYMXHOELIB-QWHCGFSZSA-N
MW461.49 g/mol
LogP3.31
Rot. Bonds3

About 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 175935616) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID175935616
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1C[C@H](c2nc(N)nc(-c3c[nH]c4nc(N5CCOCC5)ccc34)c2C(F)(F)F)CCN1
InChIInChI=1S/C22H26F3N7O/c1-12-10-13(4-5-27-12)18-17(22(23,24)25)19(31-21(26)30-18)15-11-28-20-14(15)2-3-16(29-20)32-6-8-33-9-7-32/h2-3,11-13,27H,4-10H2,1H3,(H,28,29)(H2,26,30,31)/t12-,13+/m0/s1
InChIKeyFEJKPYMXHOELIB-QWHCGFSZSA-N
XLogP3.31
TPSA104.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 175935616) is 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is C[C@H]1C[C@H](c2nc(N)nc(-c3c[nH]c4nc(N5CCOCC5)ccc34)c2C(F)(F)F)CCN1.
What is the InChIKey of 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FEJKPYMXHOELIB-QWHCGFSZSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-12-10-13(4-5-27-12)18-17(22(23,24)25)19(31-21(26)30-18)15-11-28-20-14(15)2-3-16(29-20)32-6-8-33-9-7-32/h2-3,11-13,27H,4-10H2,1H3,(H,28,29)(H2,26,30,31)/t12-,13+/m0/s1.
What are the key properties of 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 461.49 g/mol, XLogP of 3.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-2-methylpiperidin-4-yl]-6-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 175935616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).