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

C28H31F3N6O — CID 146171874

IUPAC2-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCC(Oc1nc(N)c2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1
InChIInChI=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)
InChIKeySIFLWDSFWHYONQ-UHFFFAOYSA-N
MW524.59 g/mol
LogP5.99
Rot. Bonds9

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

2-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 146171874) has the molecular formula C28H31F3N6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 2-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID146171874
Molecular FormulaC28H31F3N6O
Molecular Weight524.59 g/mol
Exact Mass524.25
IUPAC Name2-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCC(Oc1nc(N)c2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1
InChIInChI=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)
InChIKeySIFLWDSFWHYONQ-UHFFFAOYSA-N
XLogP5.99
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(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-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 146171874) is 2-(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-(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-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine is CCCC(Oc1nc(N)c2cc(C(F)(F)F)n(Cc3ccc(CN4CCCC4)cc3)c2n1)c1ccncc1.
What is the InChIKey of 2-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SIFLWDSFWHYONQ-UHFFFAOYSA-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).
What are the key properties of 2-(1-pyridin-4-ylbutoxy)-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-4-amine?
2-(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-(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 146171874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).