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

C22H25FN8O2 — CID 138742449

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(CO)c3F)cnc2N)CC1
InChIInChI=1S/C22H25FN8O2/c1-22(25)5-9-31(10-6-22)15-3-2-7-27-20(15)30-21(33)18-19(24)28-11-14(29-18)17-16(23)13(12-32)4-8-26-17/h2-4,7-8,11,32H,5-6,9-10,12,25H2,1H3,(H2,24,28)(H,27,30,33)
InChIKeyRORWMJWFWSXWKO-UHFFFAOYSA-N
MW452.49 g/mol
LogP1.72
Rot. Bonds5

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

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 138742449) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID138742449
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(CO)c3F)cnc2N)CC1
InChIInChI=1S/C22H25FN8O2/c1-22(25)5-9-31(10-6-22)15-3-2-7-27-20(15)30-21(33)18-19(24)28-11-14(29-18)17-16(23)13(12-32)4-8-26-17/h2-4,7-8,11,32H,5-6,9-10,12,25H2,1H3,(H2,24,28)(H,27,30,33)
InChIKeyRORWMJWFWSXWKO-UHFFFAOYSA-N
XLogP1.72
TPSA156.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 51.72
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-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 138742449) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(CO)c3F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is RORWMJWFWSXWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-22(25)5-9-31(10-6-22)15-3-2-7-27-20(15)30-21(33)18-19(24)28-11-14(29-18)17-16(23)13(12-32)4-8-26-17/h2-4,7-8,11,32H,5-6,9-10,12,25H2,1H3,(H2,24,28)(H,27,30,33).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 1.72, 5 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-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[3-fluoro-4-(hydroxymethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 138742449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).