2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid

C16H18FN5O2 — CID 163891031

IUPAC2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid
SMILESCc1cnc2[nH]cc(C3=NCC(F)=C(NC(C)(C)C(=O)O)N3)c2c1
InChIInChI=1S/C16H18FN5O2/c1-8-4-9-10(6-19-12(9)18-5-8)13-20-7-11(17)14(21-13)22-16(2,3)15(23)24/h4-6,22H,7H2,1-3H3,(H,18,19)(H,20,21)(H,23,24)
InChIKeyQBOBRMSIYZHDIT-UHFFFAOYSA-N
MW331.35 g/mol
LogP1.81
Rot. Bonds4

About 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid

2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid (PubChem CID 163891031) has the molecular formula C16H18FN5O2 and a molecular weight of 331.35 g/mol. Its IUPAC name is 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid
PubChem CID163891031
Molecular FormulaC16H18FN5O2
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid
SMILESCc1cnc2[nH]cc(C3=NCC(F)=C(NC(C)(C)C(=O)O)N3)c2c1
InChIInChI=1S/C16H18FN5O2/c1-8-4-9-10(6-19-12(9)18-5-8)13-20-7-11(17)14(21-13)22-16(2,3)15(23)24/h4-6,22H,7H2,1-3H3,(H,18,19)(H,20,21)(H,23,24)
InChIKeyQBOBRMSIYZHDIT-UHFFFAOYSA-N
XLogP1.81
TPSA102.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid (CID 163891031) is 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid is Cc1cnc2[nH]cc(C3=NCC(F)=C(NC(C)(C)C(=O)O)N3)c2c1.
What is the InChIKey of 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid?
The InChIKey is QBOBRMSIYZHDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-8-4-9-10(6-19-12(9)18-5-8)13-20-7-11(17)14(21-13)22-16(2,3)15(23)24/h4-6,22H,7H2,1-3H3,(H,18,19)(H,20,21)(H,23,24).
What are the key properties of 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid?
2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid has a molecular weight of 331.35 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,4-dihydropyrimidin-6-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 163891031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).