N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

C16H16F3N5 — CID 56910474

IUPACN-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCNc1cc(-c2cc(C(C)C)nc(C(F)(F)F)n2)c2cc[nH]c2n1
InChIInChI=1S/C16H16F3N5/c1-8(2)11-7-12(23-15(22-11)16(17,18)19)10-6-13(20-3)24-14-9(10)4-5-21-14/h4-8H,1-3H3,(H2,20,21,24)
InChIKeyCTRCJGYFFGNSJK-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.20
Rot. Bonds3

About N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 56910474) has the molecular formula C16H16F3N5 and a molecular weight of 335.33 g/mol. Its IUPAC name is N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound NameN-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID56910474
Molecular FormulaC16H16F3N5
Molecular Weight335.33 g/mol
Exact Mass335.14
IUPAC NameN-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESCNc1cc(-c2cc(C(C)C)nc(C(F)(F)F)n2)c2cc[nH]c2n1
InChIInChI=1S/C16H16F3N5/c1-8(2)11-7-12(23-15(22-11)16(17,18)19)10-6-13(20-3)24-14-9(10)4-5-21-14/h4-8H,1-3H3,(H2,20,21,24)
InChIKeyCTRCJGYFFGNSJK-UHFFFAOYSA-N
XLogP4.20
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 56910474) is N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine is CNc1cc(-c2cc(C(C)C)nc(C(F)(F)F)n2)c2cc[nH]c2n1.
What is the InChIKey of N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is CTRCJGYFFGNSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5/c1-8(2)11-7-12(23-15(22-11)16(17,18)19)10-6-13(20-3)24-14-9(10)4-5-21-14/h4-8H,1-3H3,(H2,20,21,24).
What are the key properties of N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 335.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[6-propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 56910474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).