N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C13H13F3N6 — CID 138019566

IUPACN-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C(F)(F)F)nn1CCNc1ncnc2[nH]ccc12
InChIInChI=1S/C13H13F3N6/c1-8-6-10(13(14,15)16)21-22(8)5-4-18-12-9-2-3-17-11(9)19-7-20-12/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19,20)
InChIKeySIUZMXMFPRAQNT-UHFFFAOYSA-N
MW310.28 g/mol
LogP2.59
Rot. Bonds4

About N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 138019566) has the molecular formula C13H13F3N6 and a molecular weight of 310.28 g/mol. Its IUPAC name is N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID138019566
Molecular FormulaC13H13F3N6
Molecular Weight310.28 g/mol
Exact Mass310.12
IUPAC NameN-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cc(C(F)(F)F)nn1CCNc1ncnc2[nH]ccc12
InChIInChI=1S/C13H13F3N6/c1-8-6-10(13(14,15)16)21-22(8)5-4-18-12-9-2-3-17-11(9)19-7-20-12/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19,20)
InChIKeySIUZMXMFPRAQNT-UHFFFAOYSA-N
XLogP2.59
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 138019566) is N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cc(C(F)(F)F)nn1CCNc1ncnc2[nH]ccc12.
What is the InChIKey of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SIUZMXMFPRAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6/c1-8-6-10(13(14,15)16)21-22(8)5-4-18-12-9-2-3-17-11(9)19-7-20-12/h2-3,6-7H,4-5H2,1H3,(H2,17,18,19,20).
What are the key properties of N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 310.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 138019566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).