3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide

C21H21FN10O — CID 118873231

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ncnc3[nH]cc(F)c23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C21H21FN10O/c22-12-8-27-20-15(12)16(28-10-29-20)13-9-26-18(24)17(30-13)21(33)31-19-14(2-1-5-25-19)32-6-3-11(23)4-7-32/h1-2,5,8-11H,3-4,6-7,23H2,(H2,24,26)(H,25,31,33)(H,27,28,29)
InChIKeyDGKQFAFCFMHDSZ-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.71
Rot. Bonds4

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide (PubChem CID 118873231) has the molecular formula C21H21FN10O and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide
PubChem CID118873231
Molecular FormulaC21H21FN10O
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide
SMILESNc1ncc(-c2ncnc3[nH]cc(F)c23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C21H21FN10O/c22-12-8-27-20-15(12)16(28-10-29-20)13-9-26-18(24)17(30-13)21(33)31-19-14(2-1-5-25-19)32-6-3-11(23)4-7-32/h1-2,5,8-11H,3-4,6-7,23H2,(H2,24,26)(H,25,31,33)(H,27,28,29)
InChIKeyDGKQFAFCFMHDSZ-UHFFFAOYSA-N
XLogP1.71
TPSA164.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide (CID 118873231) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide is Nc1ncc(-c2ncnc3[nH]cc(F)c23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
The InChIKey is DGKQFAFCFMHDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN10O/c22-12-8-27-20-15(12)16(28-10-29-20)13-9-26-18(24)17(30-13)21(33)31-19-14(2-1-5-25-19)32-6-3-11(23)4-7-32/h1-2,5,8-11H,3-4,6-7,23H2,(H2,24,26)(H,25,31,33)(H,27,28,29).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide has a molecular weight of 448.47 g/mol, XLogP of 1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).