6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide

C20H22FN7O — CID 67510408

IUPAC6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
SMILESCC(CCN)Nc1nc(Nc2cccc(-c3ncccn3)c2)c(C(N)=O)cc1F
InChIInChI=1S/C20H22FN7O/c1-12(6-7-22)26-20-16(21)11-15(17(23)29)19(28-20)27-14-5-2-4-13(10-14)18-24-8-3-9-25-18/h2-5,8-12H,6-7,22H2,1H3,(H2,23,29)(H2,26,27,28)
InChIKeySIPMNLSCYOSDFP-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.67
Rot. Bonds8

About 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide

6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide (PubChem CID 67510408) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
PubChem CID67510408
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide
SMILESCC(CCN)Nc1nc(Nc2cccc(-c3ncccn3)c2)c(C(N)=O)cc1F
InChIInChI=1S/C20H22FN7O/c1-12(6-7-22)26-20-16(21)11-15(17(23)29)19(28-20)27-14-5-2-4-13(10-14)18-24-8-3-9-25-18/h2-5,8-12H,6-7,22H2,1H3,(H2,23,29)(H2,26,27,28)
InChIKeySIPMNLSCYOSDFP-UHFFFAOYSA-N
XLogP2.67
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The IUPAC name of 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide (CID 67510408) is 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide.
What is the SMILES notation for 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The canonical SMILES for 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide is CC(CCN)Nc1nc(Nc2cccc(-c3ncccn3)c2)c(C(N)=O)cc1F.
What is the InChIKey of 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
The InChIKey is SIPMNLSCYOSDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-12(6-7-22)26-20-16(21)11-15(17(23)29)19(28-20)27-14-5-2-4-13(10-14)18-24-8-3-9-25-18/h2-5,8-12H,6-7,22H2,1H3,(H2,23,29)(H2,26,27,28).
What are the key properties of 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide?
6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminobutan-2-ylamino)-5-fluoro-2-(3-pyrimidin-2-ylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 67510408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).