14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile

C31H26ClN7O2 — CID 123866462

IUPAC14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
SMILESCC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cc(ccn2)-c2ccc(C#N)cc2NC1=O
InChIInChI=1S/C31H26ClN7O2/c1-18-4-3-5-28(27-12-20(8-9-34-27)23-7-6-19(15-33)10-26(23)37-31(18)41)39-17-35-25(14-29(39)40)24-13-22(32)11-21-16-36-38(2)30(21)24/h6-14,16-18,28H,3-5H2,1-2H3,(H,37,41)
InChIKeyJPZLWYWYTZIPTN-UHFFFAOYSA-N
MW564.05 g/mol
LogP5.73
Rot. Bonds2

About 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile

14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile (PubChem CID 123866462) has the molecular formula C31H26ClN7O2 and a molecular weight of 564.05 g/mol. Its IUPAC name is 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile.

Molecular Properties

Compound Name14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
PubChem CID123866462
Molecular FormulaC31H26ClN7O2
Molecular Weight564.05 g/mol
Exact Mass563.18
IUPAC Name14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile
SMILESCC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cc(ccn2)-c2ccc(C#N)cc2NC1=O
InChIInChI=1S/C31H26ClN7O2/c1-18-4-3-5-28(27-12-20(8-9-34-27)23-7-6-19(15-33)10-26(23)37-31(18)41)39-17-35-25(14-29(39)40)24-13-22(32)11-21-16-36-38(2)30(21)24/h6-14,16-18,28H,3-5H2,1-2H3,(H,37,41)
InChIKeyJPZLWYWYTZIPTN-UHFFFAOYSA-N
XLogP5.73
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.05
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile 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 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile?
The IUPAC name of 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile (CID 123866462) is 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile.
What is the SMILES notation for 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile?
The canonical SMILES for 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile is CC1CCCC(n2cnc(-c3cc(Cl)cc4cnn(C)c34)cc2=O)c2cc(ccn2)-c2ccc(C#N)cc2NC1=O.
What is the InChIKey of 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile?
The InChIKey is JPZLWYWYTZIPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN7O2/c1-18-4-3-5-28(27-12-20(8-9-34-27)23-7-6-19(15-33)10-26(23)37-31(18)41)39-17-35-25(14-29(39)40)24-13-22(32)11-21-16-36-38(2)30(21)24/h6-14,16-18,28H,3-5H2,1-2H3,(H,37,41).
What are the key properties of 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile?
14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile has a molecular weight of 564.05 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[4-(5-chloro-1-methylindazol-7-yl)-6-oxopyrimidin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carbonitrile is sourced from PubChem (CID 123866462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).