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

C27H31F3N8O — CID 155376248

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

(3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (PubChem CID 155376248) has the molecular formula C27H31F3N8O and a molecular weight of 540.59 g/mol. Its IUPAC name is (3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(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-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
• PubChem CID: 155376248
• Molecular Formula: C27H31F3N8O
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.26
• IUPAC Name: (3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine
• SMILES: Cc1nn(C2CCN(C)CC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
• InChI: InChI=1S/C27H31F3N8O/c1-16-15-39-13-12-37(16)22-14-21(33-26(34-22)20-5-9-32-25-19(20)4-8-31-25)23-17(2)35-38(24(23)27(28,29)30)18-6-10-36(3)11-7-18/h4-5,8-9,14,16,18H,6-7,10-13,15H2,1-3H3,(H,31,32)/t16-/m1/s1
• InChIKey: LXZFPJOBMLZIFN-MRXNPFEDSA-N
• XLogP: 4.70
• TPSA: 87.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(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-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine (CID 155376248) is (3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(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-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(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-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is Cc1nn(C2CCN(C)CC2)c(C(F)(F)F)c1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.

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

The InChIKey is LXZFPJOBMLZIFN-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H31F3N8O/c1-16-15-39-13-12-37(16)22-14-21(33-26(34-22)20-5-9-32-25-19(20)4-8-31-25)23-17(2)35-38(24(23)27(28,29)30)18-6-10-36(3)11-7-18/h4-5,8-9,14,16,18H,6-7,10-13,15H2,1-3H3,(H,31,32)/t16-/m1/s1.

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

(3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine has a molecular weight of 540.59 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-4-[6-[3-methyl-1-(1-methylpiperidin-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 155376248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).