5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide

C21H27FN8O2S — CID 74983262

IUPAC5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOC1(C)CC(N)CCN(c2c(NC(=O)c3nc(-c4ccncc4F)sc3N)cnn2C)C1
InChIInChI=1S/C21H27FN8O2S/c1-21(32-3)8-12(23)5-7-30(11-21)20-15(10-26-29(20)2)27-18(31)16-17(24)33-19(28-16)13-4-6-25-9-14(13)22/h4,6,9-10,12H,5,7-8,11,23-24H2,1-3H3,(H,27,31)
InChIKeyMANBEQADBDICGR-UHFFFAOYSA-N
MW474.57 g/mol
LogP2.24
Rot. Bonds5

About 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide

5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 74983262) has the molecular formula C21H27FN8O2S and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID74983262
Molecular FormulaC21H27FN8O2S
Molecular Weight474.57 g/mol
Exact Mass474.20
IUPAC Name5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCOC1(C)CC(N)CCN(c2c(NC(=O)c3nc(-c4ccncc4F)sc3N)cnn2C)C1
InChIInChI=1S/C21H27FN8O2S/c1-21(32-3)8-12(23)5-7-30(11-21)20-15(10-26-29(20)2)27-18(31)16-17(24)33-19(28-16)13-4-6-25-9-14(13)22/h4,6,9-10,12H,5,7-8,11,23-24H2,1-3H3,(H,27,31)
InChIKeyMANBEQADBDICGR-UHFFFAOYSA-N
XLogP2.24
TPSA137.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide (CID 74983262) is 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide is COC1(C)CC(N)CCN(c2c(NC(=O)c3nc(-c4ccncc4F)sc3N)cnn2C)C1.
What is the InChIKey of 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is MANBEQADBDICGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O2S/c1-21(32-3)8-12(23)5-7-30(11-21)20-15(10-26-29(20)2)27-18(31)16-17(24)33-19(28-16)13-4-6-25-9-14(13)22/h4,6,9-10,12H,5,7-8,11,23-24H2,1-3H3,(H,27,31).
What are the key properties of 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide?
5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 2.24, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[5-(5-amino-3-methoxy-3-methylazepan-1-yl)-1-methylpyrazol-4-yl]-2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74983262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).