(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C19H24N8O — CID 118107281

IUPAC(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1CNCCN1c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H24N8O/c1-13-10-21-7-9-26(13)17-3-2-15-18(24-17)27(14-4-8-25(15)12-14)19(28)23-16-11-20-5-6-22-16/h2-3,5-6,11,13-14,21H,4,7-10,12H2,1H3,(H,22,23,28)/t13?,14-/m0/s1
InChIKeyBDRATGNQMYSGTG-KZUDCZAMSA-N
MW380.46 g/mol
LogP1.30
Rot. Bonds2

About (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 118107281) has the molecular formula C19H24N8O and a molecular weight of 380.46 g/mol. Its IUPAC name is (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
PubChem CID118107281
Molecular FormulaC19H24N8O
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Name(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
SMILESCC1CNCCN1c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1
InChIInChI=1S/C19H24N8O/c1-13-10-21-7-9-26(13)17-3-2-15-18(24-17)27(14-4-8-25(15)12-14)19(28)23-16-11-20-5-6-22-16/h2-3,5-6,11,13-14,21H,4,7-10,12H2,1H3,(H,22,23,28)/t13?,14-/m0/s1
InChIKeyBDRATGNQMYSGTG-KZUDCZAMSA-N
XLogP1.30
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The IUPAC name of (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 118107281) is (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.
What is the SMILES notation for (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The canonical SMILES for (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC1CNCCN1c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.
What is the InChIKey of (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
The InChIKey is BDRATGNQMYSGTG-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H24N8O/c1-13-10-21-7-9-26(13)17-3-2-15-18(24-17)27(14-4-8-25(15)12-14)19(28)23-16-11-20-5-6-22-16/h2-3,5-6,11,13-14,21H,4,7-10,12H2,1H3,(H,22,23,28)/t13?,14-/m0/s1.
What are the key properties of (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?
(9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 380.46 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-5-(2-methylpiperazin-1-yl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 118107281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).