3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide

C24H27F3N10O2 — CID 118893856

IUPAC3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)ncc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C24H27F3N10O2/c25-24(26,27)15-12-32-23(37-8-10-39-11-9-37)34-18(15)16-13-31-20(29)19(33-16)22(38)35-21-17(2-1-5-30-21)36-6-3-14(28)4-7-36/h1-2,5,12-14H,3-4,6-11,28H2,(H2,29,31)(H,30,35,38)
InChIKeyVHLRDCSSMVVRQX-UHFFFAOYSA-N
MW544.54 g/mol
LogP1.95
Rot. Bonds5

About 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide

3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide (PubChem CID 118893856) has the molecular formula C24H27F3N10O2 and a molecular weight of 544.54 g/mol. Its IUPAC name is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
PubChem CID118893856
Molecular FormulaC24H27F3N10O2
Molecular Weight544.54 g/mol
Exact Mass544.23
IUPAC Name3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2nc(N3CCOCC3)ncc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1
InChIInChI=1S/C24H27F3N10O2/c25-24(26,27)15-12-32-23(37-8-10-39-11-9-37)34-18(15)16-13-31-20(29)19(33-16)22(38)35-21-17(2-1-5-30-21)36-6-3-14(28)4-7-36/h1-2,5,12-14H,3-4,6-11,28H2,(H2,29,31)(H,30,35,38)
InChIKeyVHLRDCSSMVVRQX-UHFFFAOYSA-N
XLogP1.95
TPSA161.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide (CID 118893856) is 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide is Nc1ncc(-c2nc(N3CCOCC3)ncc2C(F)(F)F)nc1C(=O)Nc1ncccc1N1CCC(N)CC1.
What is the InChIKey of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
The InChIKey is VHLRDCSSMVVRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N10O2/c25-24(26,27)15-12-32-23(37-8-10-39-11-9-37)34-18(15)16-13-31-20(29)19(33-16)22(38)35-21-17(2-1-5-30-21)36-6-3-14(28)4-7-36/h1-2,5,12-14H,3-4,6-11,28H2,(H2,29,31)(H,30,35,38).
What are the key properties of 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide?
3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide has a molecular weight of 544.54 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(4-aminopiperidin-1-yl)-2-pyridinyl]-6-[2-morpholin-4-yl-5-(trifluoromethyl)pyrimidin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 118893856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).