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

C28H27N9O2 — CID 118873324

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(Oc4ccccc4)c3C#N)cnc2N)CC1
InChIInChI=1S/C28H27N9O2/c1-28(31)10-14-37(15-11-28)21-8-5-12-33-26(21)36-27(38)24-25(30)34-17-20(35-24)23-19(16-29)22(9-13-32-23)39-18-6-3-2-4-7-18/h2-9,12-13,17H,10-11,14-15,31H2,1H3,(H2,30,34)(H,33,36,38)
InChIKeyHFNZQOITIWNILM-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.75
Rot. Bonds6

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

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide (PubChem CID 118873324) has the molecular formula C28H27N9O2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide
PubChem CID118873324
Molecular FormulaC28H27N9O2
Molecular Weight521.59 g/mol
Exact Mass521.23
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(Oc4ccccc4)c3C#N)cnc2N)CC1
InChIInChI=1S/C28H27N9O2/c1-28(31)10-14-37(15-11-28)21-8-5-12-33-26(21)36-27(38)24-25(30)34-17-20(35-24)23-19(16-29)22(9-13-32-23)39-18-6-3-2-4-7-18/h2-9,12-13,17H,10-11,14-15,31H2,1H3,(H2,30,34)(H,33,36,38)
InChIKeyHFNZQOITIWNILM-UHFFFAOYSA-N
XLogP3.75
TPSA168.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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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-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide (CID 118873324) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-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-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(Oc4ccccc4)c3C#N)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide?
The InChIKey is HFNZQOITIWNILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N9O2/c1-28(31)10-14-37(15-11-28)21-8-5-12-33-26(21)36-27(38)24-25(30)34-17-20(35-24)23-19(16-29)22(9-13-32-23)39-18-6-3-2-4-7-18/h2-9,12-13,17H,10-11,14-15,31H2,1H3,(H2,30,34)(H,33,36,38).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-(3-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide has a molecular weight of 521.59 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-cyano-4-phenoxy-2-pyridinyl)pyrazine-2-carboxamide is sourced from PubChem (CID 118873324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).