12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C22H21N7O2 — CID 59535698

IUPAC12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCCCCCn1c(=O)nc(-c2cncnc2)c2oc3ncc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C22H21N7O2/c1-3-4-5-6-29-19-17-7-14(16-11-26-28(2)12-16)10-25-21(17)31-20(19)18(27-22(29)30)15-8-23-13-24-9-15/h7-13H,3-6H2,1-2H3
InChIKeyVSRMSOYTFJVXNU-UHFFFAOYSA-N
MW415.46 g/mol
LogP3.59
Rot. Bonds6

About 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 59535698) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID59535698
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCCCCCn1c(=O)nc(-c2cncnc2)c2oc3ncc(-c4cnn(C)c4)cc3c21
InChIInChI=1S/C22H21N7O2/c1-3-4-5-6-29-19-17-7-14(16-11-26-28(2)12-16)10-25-21(17)31-20(19)18(27-22(29)30)15-8-23-13-24-9-15/h7-13H,3-6H2,1-2H3
InChIKeyVSRMSOYTFJVXNU-UHFFFAOYSA-N
XLogP3.59
TPSA104.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 59535698) is 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is CCCCCn1c(=O)nc(-c2cncnc2)c2oc3ncc(-c4cnn(C)c4)cc3c21.
What is the InChIKey of 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is VSRMSOYTFJVXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c1-3-4-5-6-29-19-17-7-14(16-11-26-28(2)12-16)10-25-21(17)31-20(19)18(27-22(29)30)15-8-23-13-24-9-15/h7-13H,3-6H2,1-2H3.
What are the key properties of 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 415.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 59535698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).