2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine

C28H31F3N6O — CID 146187675

About 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine

2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 146187675) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 146187675
• Molecular Formula: C28H31F3N6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCC[C@H](Oc1nc(N)c2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1
• InChI: InChI=1S/C28H31F3N6O/c1-2-5-23(21-10-12-33-13-11-21)38-27-34-25(32)22-16-24(28(29,30)31)37(26(22)35-27)18-20-8-6-19(7-9-20)17-36-14-3-4-15-36/h6-13,16,23H,2-5,14-15,17-18H2,1H3,(H2,32,34,35)/t23-/m0/s1
• InChIKey: SIFLWDSFWHYONQ-QHCPKHFHSA-N
• XLogP: 5.99
• TPSA: 82.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 146187675) is 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine is CCC[C@H](Oc1nc(N)c2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1.

What is the InChIKey of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is SIFLWDSFWHYONQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31F3N6O/c1-2-5-23(21-10-12-33-13-11-21)38-27-34-25(32)22-16-24(28(29,30)31)37(26(22)35-27)18-20-8-6-19(7-9-20)17-36-14-3-4-15-36/h6-13,16,23H,2-5,14-15,17-18H2,1H3,(H2,32,34,35)/t23-/m0/s1.

What are the key properties of 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine?

2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 524.59 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-pyridin-4-ylbutoxy]-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 146187675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).