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

C23H28F3N7O — CID 167141989

IUPAC4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(N5CCOC[C@@H]5C)ccc34)n2)C1
InChIInChI=1S/C23H28F3N7O/c1-13-7-15(9-27-8-13)30-22-29-11-18(23(24,25)26)20(32-22)17-10-28-21-16(17)3-4-19(31-21)33-5-6-34-12-14(33)2/h3-4,10-11,13-15,27H,5-9,12H2,1-2H3,(H,28,31)(H,29,30,32)/t13-,14-,15-/m0/s1
InChIKeyHSALYTDVVVHRRH-KKUMJFAQSA-N
MW475.52 g/mol
LogP3.67
Rot. Bonds4

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

4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167141989) has the molecular formula C23H28F3N7O and a molecular weight of 475.52 g/mol. Its IUPAC name is 4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-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-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID167141989
Molecular FormulaC23H28F3N7O
Molecular Weight475.52 g/mol
Exact Mass475.23
IUPAC Name4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(N5CCOC[C@@H]5C)ccc34)n2)C1
InChIInChI=1S/C23H28F3N7O/c1-13-7-15(9-27-8-13)30-22-29-11-18(23(24,25)26)20(32-22)17-10-28-21-16(17)3-4-19(31-21)33-5-6-34-12-14(33)2/h3-4,10-11,13-15,27H,5-9,12H2,1-2H3,(H,28,31)(H,29,30,32)/t13-,14-,15-/m0/s1
InChIKeyHSALYTDVVVHRRH-KKUMJFAQSA-N
XLogP3.67
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-[(3S,5S)-5-methylpiperidin-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-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 167141989) is 4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-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-[(3S,5S)-5-methylpiperidin-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-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is C[C@@H]1CNC[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4nc(N5CCOC[C@@H]5C)ccc34)n2)C1.
What is the InChIKey of 4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is HSALYTDVVVHRRH-KKUMJFAQSA-N. The full InChI is InChI=1S/C23H28F3N7O/c1-13-7-15(9-27-8-13)30-22-29-11-18(23(24,25)26)20(32-22)17-10-28-21-16(17)3-4-19(31-21)33-5-6-34-12-14(33)2/h3-4,10-11,13-15,27H,5-9,12H2,1-2H3,(H,28,31)(H,29,30,32)/t13-,14-,15-/m0/s1.
What are the key properties of 4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 475.52 g/mol, XLogP of 3.67, 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-[(3S,5S)-5-methylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 167141989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).