4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one

C19H25N7O2 — CID 169374475

IUPAC4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one
SMILESNC1=NC2(CCCCC2)N(c2ccccc2C(=O)N2CCNC(=O)C2)C(N)=N1
InChIInChI=1S/C19H25N7O2/c20-17-23-18(21)26(19(24-17)8-4-1-5-9-19)14-7-3-2-6-13(14)16(28)25-11-10-22-15(27)12-25/h2-3,6-7H,1,4-5,8-12H2,(H,22,27)(H4,20,21,23,24)
InChIKeyXAIGQHQRXNMBOT-UHFFFAOYSA-N
MW383.46 g/mol
LogP0.37
Rot. Bonds2

About 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one

4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one (PubChem CID 169374475) has the molecular formula C19H25N7O2 and a molecular weight of 383.46 g/mol. Its IUPAC name is 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one
PubChem CID169374475
Molecular FormulaC19H25N7O2
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one
SMILESNC1=NC2(CCCCC2)N(c2ccccc2C(=O)N2CCNC(=O)C2)C(N)=N1
InChIInChI=1S/C19H25N7O2/c20-17-23-18(21)26(19(24-17)8-4-1-5-9-19)14-7-3-2-6-13(14)16(28)25-11-10-22-15(27)12-25/h2-3,6-7H,1,4-5,8-12H2,(H,22,27)(H4,20,21,23,24)
InChIKeyXAIGQHQRXNMBOT-UHFFFAOYSA-N
XLogP0.37
TPSA129.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazine-1-carboxylate
CID 169375810
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 169375153
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
CID 169378243
8-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)quinoline-2-carboxylic acid
CID 169377248
5-(2-propan-2-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378039
3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol
CID 169375543
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-nitrophenyl]-phenylmethanone
CID 169378043
1-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-piperidin-1-ylphenyl]ethanone
CID 169376442
5-[2-(cyclopropylamino)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377070
4-(azepan-1-yl)-3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169374516
5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one?
The IUPAC name of 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one (CID 169374475) is 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one?
The canonical SMILES for 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one is NC1=NC2(CCCCC2)N(c2ccccc2C(=O)N2CCNC(=O)C2)C(N)=N1.
What is the InChIKey of 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one?
The InChIKey is XAIGQHQRXNMBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2/c20-17-23-18(21)26(19(24-17)8-4-1-5-9-19)14-7-3-2-6-13(14)16(28)25-11-10-22-15(27)12-25/h2-3,6-7H,1,4-5,8-12H2,(H,22,27)(H4,20,21,23,24).
What are the key properties of 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one?
4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one has a molecular weight of 383.46 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoyl]piperazin-2-one is sourced from PubChem (CID 169374475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).