(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

C26H29F3N8O — CID 155376119

About (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine

(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 155376119) has the molecular formula C26H29F3N8O and a molecular weight of 526.57 g/mol. Its IUPAC name is (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

• Compound Name: (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
• PubChem CID: 155376119
• Molecular Formula: C26H29F3N8O
• Molecular Weight: 526.57 g/mol
• Exact Mass: 526.24
• IUPAC Name: (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
• SMILES: Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1
• InChI: InChI=1S/C26H29F3N8O/c1-15-14-38-11-10-36(15)21-12-20(33-25(34-21)19-6-9-32-24-18(19)5-8-31-24)22-16(2)37(17-4-3-7-30-13-17)35-23(22)26(27,28)29/h5-6,8-9,12,15,17,30H,3-4,7,10-11,13-14H2,1-2H3,(H,31,32)/t15-,17?/m1/s1
• InChIKey: USJAJUKVRWGOSX-LDCVWXEPSA-N
• XLogP: 4.36
• TPSA: 96.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.57
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?

The IUPAC name of (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 155376119) is (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine.

What is the SMILES notation for (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?

The canonical SMILES for (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is Cc1c(-c2cc(N3CCOC[C@H]3C)nc(-c3ccnc4[nH]ccc34)n2)c(C(F)(F)F)nn1C1CCCNC1.

What is the InChIKey of (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?

The InChIKey is USJAJUKVRWGOSX-LDCVWXEPSA-N. The full InChI is InChI=1S/C26H29F3N8O/c1-15-14-38-11-10-36(15)21-12-20(33-25(34-21)19-6-9-32-24-18(19)5-8-31-24)22-16(2)37(17-4-3-7-30-13-17)35-23(22)26(27,28)29/h5-6,8-9,12,15,17,30H,3-4,7,10-11,13-14H2,1-2H3,(H,31,32)/t15-,17?/m1/s1.

What are the key properties of (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine?

(3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 526.57 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-4-[6-[5-methyl-1-piperidin-3-yl-3-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155376119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).