methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate

C27H32F3N5O3 — CID 156872010

About methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate

methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate (PubChem CID 156872010) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate
• PubChem CID: 156872010
• Molecular Formula: C27H32F3N5O3
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.25
• IUPAC Name: methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate
• SMILES: COC(=O)C(CO)N1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1
• InChI: InChI=1S/C27H32F3N5O3/c1-38-26(37)23(16-36)33-11-8-19(9-12-33)14-34-13-10-22-24(34)31-17-32-25(22)35(21-6-7-21)15-18-2-4-20(5-3-18)27(28,29)30/h2-5,10,13,17,19,21,23,36H,6-9,11-12,14-16H2,1H3
• InChIKey: IVLMGHJIMNUSJX-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate?

The IUPAC name of methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate (CID 156872010) is methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate.

What is the SMILES notation for methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate?

The canonical SMILES for methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate is COC(=O)C(CO)N1CCC(Cn2ccc3c(N(Cc4ccc(C(F)(F)F)cc4)C4CC4)ncnc32)CC1.

What is the InChIKey of methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate?

The InChIKey is IVLMGHJIMNUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-38-26(37)23(16-36)33-11-8-19(9-12-33)14-34-13-10-22-24(34)31-17-32-25(22)35(21-6-7-21)15-18-2-4-20(5-3-18)27(28,29)30/h2-5,10,13,17,19,21,23,36H,6-9,11-12,14-16H2,1H3.

What are the key properties of methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate?

methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate has a molecular weight of 531.58 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[4-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidin-1-yl]-3-hydroxypropanoate is sourced from PubChem (CID 156872010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).