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N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine

C19H16FN5 — CID 152818572

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine
SMILESCc1cc(-c2ncc(C)c(Nc3cnc4c(c3)C=NC4)n2)ccc1F
InChIInChI=1S/C19H16FN5/c1-11-5-13(3-4-16(11)20)19-23-7-12(2)18(25-19)24-15-6-14-8-21-10-17(14)22-9-15/h3-9H,10H2,1-2H3,(H,23,24,25)
InChIKeySTBHLTCMMVLRTC-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.97
Rot. Bonds3

About N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine

N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine (PubChem CID 152818572) has the molecular formula C19H16FN5 and a molecular weight of 333.37 g/mol. Its IUPAC name is N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine
PubChem CID152818572
Molecular FormulaC19H16FN5
Molecular Weight333.37 g/mol
Exact Mass333.14
IUPAC NameN-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine
SMILESCc1cc(-c2ncc(C)c(Nc3cnc4c(c3)C=NC4)n2)ccc1F
InChIInChI=1S/C19H16FN5/c1-11-5-13(3-4-16(11)20)19-23-7-12(2)18(25-19)24-15-6-14-8-21-10-17(14)22-9-15/h3-9H,10H2,1-2H3,(H,23,24,25)
InChIKeySTBHLTCMMVLRTC-UHFFFAOYSA-N
XLogP3.97
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine (CID 152818572) is N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine is Cc1cc(-c2ncc(C)c(Nc3cnc4c(c3)C=NC4)n2)ccc1F.
What is the InChIKey of N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine?
The InChIKey is STBHLTCMMVLRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5/c1-11-5-13(3-4-16(11)20)19-23-7-12(2)18(25-19)24-15-6-14-8-21-10-17(14)22-9-15/h3-9H,10H2,1-2H3,(H,23,24,25).
What are the key properties of N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine?
N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine has a molecular weight of 333.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoro-3-methylphenyl)-5-methylpyrimidin-4-yl]-7H-pyrrolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 152818572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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