5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

C28H32F3N9O — CID 59628450

About 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine

5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (PubChem CID 59628450) has the molecular formula C28H32F3N9O and a molecular weight of 567.62 g/mol. Its IUPAC name is 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• PubChem CID: 59628450
• Molecular Formula: C28H32F3N9O
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.27
• IUPAC Name: 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine
• SMILES: Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(CN3CCN(CCC(F)(F)F)CC3)cc2)cn1
• InChI: InChI=1S/C28H32F3N9O/c29-28(30,31)6-8-37-9-11-38(12-10-37)19-20-1-3-22(4-2-20)40-7-5-23-24(21-17-33-26(32)34-18-21)35-27(36-25(23)40)39-13-15-41-16-14-39/h1-5,7,17-18H,6,8-16,19H2,(H2,32,33,34)
• InChIKey: BBKPTJULUQOMEV-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 101.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The IUPAC name of 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine (CID 59628450) is 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ccn3-c2ccc(CN3CCN(CCC(F)(F)F)CC3)cc2)cn1.

What is the InChIKey of 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

The InChIKey is BBKPTJULUQOMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O/c29-28(30,31)6-8-37-9-11-38(12-10-37)19-20-1-3-22(4-2-20)40-7-5-23-24(21-17-33-26(32)34-18-21)35-27(36-25(23)40)39-13-15-41-16-14-39/h1-5,7,17-18H,6,8-16,19H2,(H2,32,33,34).

What are the key properties of 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine?

5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine has a molecular weight of 567.62 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-morpholin-4-yl-7-[4-[[4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 59628450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).