4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol

C32H29F3N8O — CID 155249013

About 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol

4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol (PubChem CID 155249013) has the molecular formula C32H29F3N8O and a molecular weight of 598.63 g/mol. Its IUPAC name is 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol.

Molecular Properties

• Compound Name: 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
• PubChem CID: 155249013
• Molecular Formula: C32H29F3N8O
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.24
• IUPAC Name: 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol
• SMILES: Cc1cc2c(NC3CC3)nc(-c3ccc(O)c(CC(C)Nc4nc(-c5ccccc5)nc5[nH]c(C(F)(F)F)cc45)c3)nc2[nH]1
• InChI: InChI=1S/C32H29F3N8O/c1-16(36-29-23-15-25(32(33,34)35)39-31(23)41-26(40-29)18-6-4-3-5-7-18)12-20-14-19(8-11-24(20)44)27-42-28-22(13-17(2)37-28)30(43-27)38-21-9-10-21/h3-8,11,13-16,21,44H,9-10,12H2,1-2H3,(H2,36,39,40,41)(H2,37,38,42,43)
• InChIKey: DWWPKNXZTXINFP-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 127.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?

The IUPAC name of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol (CID 155249013) is 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol.

What is the SMILES notation for 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?

The canonical SMILES for 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol is Cc1cc2c(NC3CC3)nc(-c3ccc(O)c(CC(C)Nc4nc(-c5ccccc5)nc5[nH]c(C(F)(F)F)cc45)c3)nc2[nH]1.

What is the InChIKey of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?

The InChIKey is DWWPKNXZTXINFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O/c1-16(36-29-23-15-25(32(33,34)35)39-31(23)41-26(40-29)18-6-4-3-5-7-18)12-20-14-19(8-11-24(20)44)27-42-28-22(13-17(2)37-28)30(43-27)38-21-9-10-21/h3-8,11,13-16,21,44H,9-10,12H2,1-2H3,(H2,36,39,40,41)(H2,37,38,42,43).

What are the key properties of 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol?

4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol has a molecular weight of 598.63 g/mol, XLogP of 7.21, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclopropylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]-2-[2-[[2-phenyl-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]propyl]phenol is sourced from PubChem (CID 155249013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).