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

C24H30F3N7O — CID 164544562

IUPACN-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H30F3N7O/c1-14-13-35-9-8-34(14)19-5-4-16-17(11-28-21(16)32-19)20-18(24(25,26)27)12-29-22(33-20)31-15-6-7-23(2,3)30-10-15/h4-5,11-12,14-15,30H,6-10,13H2,1-3H3,(H,28,32)(H,29,31,33)/t14-,15-/m0/s1
InChIKeyJKXSPWMFQNCJHI-GJZGRUSLSA-N
MW489.55 g/mol
LogP4.21
Rot. Bonds4

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

N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 164544562) has the molecular formula C24H30F3N7O and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID164544562
Molecular FormulaC24H30F3N7O
Molecular Weight489.55 g/mol
Exact Mass489.25
IUPAC NameN-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2n1
InChIInChI=1S/C24H30F3N7O/c1-14-13-35-9-8-34(14)19-5-4-16-17(11-28-21(16)32-19)20-18(24(25,26)27)12-29-22(33-20)31-15-6-7-23(2,3)30-10-15/h4-5,11-12,14-15,30H,6-10,13H2,1-3H3,(H,28,32)(H,29,31,33)/t14-,15-/m0/s1
InChIKeyJKXSPWMFQNCJHI-GJZGRUSLSA-N
XLogP4.21
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 164544562) is N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is C[C@H]1COCCN1c1ccc2c(-c3nc(N[C@H]4CCC(C)(C)NC4)ncc3C(F)(F)F)c[nH]c2n1.
What is the InChIKey of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JKXSPWMFQNCJHI-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H30F3N7O/c1-14-13-35-9-8-34(14)19-5-4-16-17(11-28-21(16)32-19)20-18(24(25,26)27)12-29-22(33-20)31-15-6-7-23(2,3)30-10-15/h4-5,11-12,14-15,30H,6-10,13H2,1-3H3,(H,28,32)(H,29,31,33)/t14-,15-/m0/s1.
What are the key properties of N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 489.55 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-6,6-dimethylpiperidin-3-yl]-4-[6-[(3S)-3-methylmorpholin-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 164544562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).