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

C24H28F3N9O2 — CID 118875853

IUPAC3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(NCCO)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C24H28F3N9O2/c1-23(29)6-10-36(11-7-23)16-3-2-8-31-21(16)35-22(38)19-20(28)32-13-15(33-19)18-14(24(25,26)27)4-5-17(34-18)30-9-12-37/h2-5,8,13,37H,6-7,9-12,29H2,1H3,(H2,28,32)(H,30,34)(H,31,35,38)
InChIKeyZNFICDKPLIEJJT-UHFFFAOYSA-N
MW531.54 g/mol
LogP2.51
Rot. Bonds7

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

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 118875853) has the molecular formula C24H28F3N9O2 and a molecular weight of 531.54 g/mol. Its IUPAC name is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID118875853
Molecular FormulaC24H28F3N9O2
Molecular Weight531.54 g/mol
Exact Mass531.23
IUPAC Name3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide
SMILESCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(NCCO)ccc3C(F)(F)F)cnc2N)CC1
InChIInChI=1S/C24H28F3N9O2/c1-23(29)6-10-36(11-7-23)16-3-2-8-31-21(16)35-22(38)19-20(28)32-13-15(33-19)18-14(24(25,26)27)4-5-17(34-18)30-9-12-37/h2-5,8,13,37H,6-7,9-12,29H2,1H3,(H2,28,32)(H,30,34)(H,31,35,38)
InChIKeyZNFICDKPLIEJJT-UHFFFAOYSA-N
XLogP2.51
TPSA168.20 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 52.51
H-Bond Donors ≤ 55
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-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide (CID 118875853) is 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nc(NCCO)ccc3C(F)(F)F)cnc2N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is ZNFICDKPLIEJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N9O2/c1-23(29)6-10-36(11-7-23)16-3-2-8-31-21(16)35-22(38)19-20(28)32-13-15(33-19)18-14(24(25,26)27)4-5-17(34-18)30-9-12-37/h2-5,8,13,37H,6-7,9-12,29H2,1H3,(H2,28,32)(H,30,34)(H,31,35,38).
What are the key properties of 3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)-2-pyridinyl]-6-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 2.51, 7 rotatable bonds, 5 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-[6-(2-hydroxyethylamino)-3-(trifluoromethyl)-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 118875853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).