N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

C16H15F3N4O — CID 137351813

IUPACN-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c21
InChIInChI=1S/C16H15F3N4O/c1-23-5-4-13-15(23)16(21-9-20-13)22-12-3-2-10(19)6-14(12)24-11(7-17)8-18/h2-6,9,11H,7-8H2,1H3,(H,20,21,22)
InChIKeyHIIXSKLGSBCTAH-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.54
Rot. Bonds6

About N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine

N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 137351813) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID137351813
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC NameN-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine
SMILESCn1ccc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c21
InChIInChI=1S/C16H15F3N4O/c1-23-5-4-13-15(23)16(21-9-20-13)22-12-3-2-10(19)6-14(12)24-11(7-17)8-18/h2-6,9,11H,7-8H2,1H3,(H,20,21,22)
InChIKeyHIIXSKLGSBCTAH-UHFFFAOYSA-N
XLogP3.54
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine (CID 137351813) is N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is Cn1ccc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c21.
What is the InChIKey of N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is HIIXSKLGSBCTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-23-5-4-13-15(23)16(21-9-20-13)22-12-3-2-10(19)6-14(12)24-11(7-17)8-18/h2-6,9,11H,7-8H2,1H3,(H,20,21,22).
What are the key properties of N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine?
N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 336.32 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl]-5-methylpyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 137351813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).