3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane

C22H29N7O — CID 145085964

IUPAC3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane
SMILESCC.CCC(C)c1nc(C(=O)N[C@H]2CC2c2ccccc2)c(N)nc1-n1nccn1
InChIInChI=1S/C20H23N7O.C2H6/c1-3-12(2)16-19(27-22-9-10-23-27)26-18(21)17(25-16)20(28)24-15-11-14(15)13-7-5-4-6-8-13;1-2/h4-10,12,14-15H,3,11H2,1-2H3,(H2,21,26)(H,24,28);1-2H3/t12?,14?,15-;/m0./s1
InChIKeyKERZFLLHEHCBPV-DUGYKYRDSA-N
MW407.52 g/mol
LogP3.47
Rot. Bonds6

About 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane

3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane (PubChem CID 145085964) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane.

Molecular Properties

Compound Name3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane
PubChem CID145085964
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane
SMILESCC.CCC(C)c1nc(C(=O)N[C@H]2CC2c2ccccc2)c(N)nc1-n1nccn1
InChIInChI=1S/C20H23N7O.C2H6/c1-3-12(2)16-19(27-22-9-10-23-27)26-18(21)17(25-16)20(28)24-15-11-14(15)13-7-5-4-6-8-13;1-2/h4-10,12,14-15H,3,11H2,1-2H3,(H2,21,26)(H,24,28);1-2H3/t12?,14?,15-;/m0./s1
InChIKeyKERZFLLHEHCBPV-DUGYKYRDSA-N
XLogP3.47
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane?
The IUPAC name of 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane (CID 145085964) is 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane.
What is the SMILES notation for 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane?
The canonical SMILES for 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane is CC.CCC(C)c1nc(C(=O)N[C@H]2CC2c2ccccc2)c(N)nc1-n1nccn1.
What is the InChIKey of 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane?
The InChIKey is KERZFLLHEHCBPV-DUGYKYRDSA-N. The full InChI is InChI=1S/C20H23N7O.C2H6/c1-3-12(2)16-19(27-22-9-10-23-27)26-18(21)17(25-16)20(28)24-15-11-14(15)13-7-5-4-6-8-13;1-2/h4-10,12,14-15H,3,11H2,1-2H3,(H2,21,26)(H,24,28);1-2H3/t12?,14?,15-;/m0./s1.
What are the key properties of 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane?
3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane has a molecular weight of 407.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-butan-2-yl-N-[(1S)-2-phenylcyclopropyl]-5-(triazol-2-yl)pyrazine-2-carboxamide;ethane is sourced from PubChem (CID 145085964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).