3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide

C21H21F3N8O3 — CID 140652173

IUPAC3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(OC(F)(F)F)cc2)nc1C(=O)Nc1[nH]c(=O)ncc1N1CCCC(N)C1
InChIInChI=1S/C21H21F3N8O3/c22-21(23,24)35-13-5-3-11(4-6-13)14-8-27-17(26)16(29-14)19(33)30-18-15(9-28-20(34)31-18)32-7-1-2-12(25)10-32/h3-6,8-9,12H,1-2,7,10,25H2,(H2,26,27)(H2,28,30,31,33,34)
InChIKeyMXZUCCPMNKGYAE-UHFFFAOYSA-N
MW490.45 g/mol
LogP1.89
Rot. Bonds5

About 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide

3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide (PubChem CID 140652173) has the molecular formula C21H21F3N8O3 and a molecular weight of 490.45 g/mol. Its IUPAC name is 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
PubChem CID140652173
Molecular FormulaC21H21F3N8O3
Molecular Weight490.45 g/mol
Exact Mass490.17
IUPAC Name3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide
SMILESNc1ncc(-c2ccc(OC(F)(F)F)cc2)nc1C(=O)Nc1[nH]c(=O)ncc1N1CCCC(N)C1
InChIInChI=1S/C21H21F3N8O3/c22-21(23,24)35-13-5-3-11(4-6-13)14-8-27-17(26)16(29-14)19(33)30-18-15(9-28-20(34)31-18)32-7-1-2-12(25)10-32/h3-6,8-9,12H,1-2,7,10,25H2,(H2,26,27)(H2,28,30,31,33,34)
InChIKeyMXZUCCPMNKGYAE-UHFFFAOYSA-N
XLogP1.89
TPSA165.14 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide (CID 140652173) is 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide is Nc1ncc(-c2ccc(OC(F)(F)F)cc2)nc1C(=O)Nc1[nH]c(=O)ncc1N1CCCC(N)C1.
What is the InChIKey of 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
The InChIKey is MXZUCCPMNKGYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O3/c22-21(23,24)35-13-5-3-11(4-6-13)14-8-27-17(26)16(29-14)19(33)30-18-15(9-28-20(34)31-18)32-7-1-2-12(25)10-32/h3-6,8-9,12H,1-2,7,10,25H2,(H2,26,27)(H2,28,30,31,33,34).
What are the key properties of 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide?
3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide has a molecular weight of 490.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[5-(3-aminopiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 140652173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).