[(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium

C20H27N8O+ — CID 143890623

About [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium

[(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium (PubChem CID 143890623) has the molecular formula C20H27N8O+ and a molecular weight of 395.49 g/mol. Its IUPAC name is [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium
• PubChem CID: 143890623
• Molecular Formula: C20H27N8O+
• Molecular Weight: 395.49 g/mol
• Exact Mass: 395.23
• IUPAC Name: [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium
• SMILES: N/C=C(\C=[NH2+])c1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
• InChI: InChI=1S/C20H26N8O/c21-9-13(10-22)12-4-3-5-14(8-12)26-19-15(18(24)29)11-25-20(28-19)27-17-7-2-1-6-16(17)23/h3-5,8-11,16-17,21H,1-2,6-7,22-23H2,(H2,24,29)(H2,25,26,27,28)/p+1/b13-10+,21-9?/t16-,17+/m0/s1
• InChIKey: SFGNZHFFTWIKPX-LMLNSZETSA-O
• XLogP: 0.13
• TPSA: 170.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.49
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium?

The IUPAC name of [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium (CID 143890623) is [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium.

What is the SMILES notation for [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium?

The canonical SMILES for [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium is N/C=C(\C=[NH2+])c1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1.

What is the InChIKey of [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium?

The InChIKey is SFGNZHFFTWIKPX-LMLNSZETSA-O. The full InChI is InChI=1S/C20H26N8O/c21-9-13(10-22)12-4-3-5-14(8-12)26-19-15(18(24)29)11-25-20(28-19)27-17-7-2-1-6-16(17)23/h3-5,8-11,16-17,21H,1-2,6-7,22-23H2,(H2,24,29)(H2,25,26,27,28)/p+1/b13-10+,21-9?/t16-,17+/m0/s1.

What are the key properties of [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium?

[(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium has a molecular weight of 395.49 g/mol, XLogP of 0.13, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-amino-2-[3-[[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-carbamoylpyrimidin-4-yl]amino]phenyl]prop-2-enylidene]azanium is sourced from PubChem (CID 143890623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).