1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride

C17H14ClN9O2 — CID 11683024

IUPAC1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride
SMILESCl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C17H13N9O2.ClH/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-2-6-18-8-10)26-15(11)20-14(24-26)12-5-3-7-28-12;/h2-9H,1H3,(H2,19,21,22,23,27);1H
InChIKeyXGCQBFAGKHCCMK-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.73
Rot. Bonds3

About 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride

1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride (PubChem CID 11683024) has the molecular formula C17H14ClN9O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride.

Molecular Properties

Compound Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride
PubChem CID11683024
Molecular FormulaC17H14ClN9O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride
SMILESCl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1
InChIInChI=1S/C17H13N9O2.ClH/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-2-6-18-8-10)26-15(11)20-14(24-26)12-5-3-7-28-12;/h2-9H,1H3,(H2,19,21,22,23,27);1H
InChIKeyXGCQBFAGKHCCMK-UHFFFAOYSA-N
XLogP2.73
TPSA128.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride?
The IUPAC name of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride (CID 11683024) is 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride.
What is the SMILES notation for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride?
The canonical SMILES for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride is Cl.Cn1cc2c(nc(NC(=O)Nc3cccnc3)n3nc(-c4ccco4)nc23)n1.
What is the InChIKey of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride?
The InChIKey is XGCQBFAGKHCCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N9O2.ClH/c1-25-9-11-13(23-25)21-16(22-17(27)19-10-4-2-6-18-8-10)26-15(11)20-14(24-26)12-5-3-7-28-12;/h2-9H,1H3,(H2,19,21,22,23,27);1H.
What are the key properties of 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride?
1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride has a molecular weight of 411.81 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-pyridin-3-ylurea;hydrochloride is sourced from PubChem (CID 11683024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).