3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide

C25H26FN9O — CID 118873262

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide
SMILESCc1nc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c2cc(F)ccc2n1
InChIInChI=1S/C25H26FN9O/c1-14-31-17-6-5-15(26)12-16(17)20(32-14)18-13-30-22(27)21(33-18)24(36)34-23-19(4-3-9-29-23)35-10-7-25(2,28)8-11-35/h3-6,9,12-13H,7-8,10-11,28H2,1-2H3,(H2,27,30)(H,29,34,36)
InChIKeySOEHEJRHIBCBAH-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.08
Rot. Bonds4

About 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide (PubChem CID 118873262) has the molecular formula C25H26FN9O and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide
PubChem CID118873262
Molecular FormulaC25H26FN9O
Molecular Weight487.54 g/mol
Exact Mass487.22
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide
SMILESCc1nc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c2cc(F)ccc2n1
InChIInChI=1S/C25H26FN9O/c1-14-31-17-6-5-15(26)12-16(17)20(32-14)18-13-30-22(27)21(33-18)24(36)34-23-19(4-3-9-29-23)35-10-7-25(2,28)8-11-35/h3-6,9,12-13H,7-8,10-11,28H2,1-2H3,(H2,27,30)(H,29,34,36)
InChIKeySOEHEJRHIBCBAH-UHFFFAOYSA-N
XLogP3.08
TPSA148.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide (CID 118873262) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide is Cc1nc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c2cc(F)ccc2n1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide?
The InChIKey is SOEHEJRHIBCBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN9O/c1-14-31-17-6-5-15(26)12-16(17)20(32-14)18-13-30-22(27)21(33-18)24(36)34-23-19(4-3-9-29-23)35-10-7-25(2,28)8-11-35/h3-6,9,12-13H,7-8,10-11,28H2,1-2H3,(H2,27,30)(H,29,34,36).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(6-fluoro-2-methylquinazolin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).