6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one

C32H30ClFN6O2 — CID 123771944

About 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one

6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one (PubChem CID 123771944) has the molecular formula C32H30ClFN6O2 and a molecular weight of 585.08 g/mol. Its IUPAC name is 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
• PubChem CID: 123771944
• Molecular Formula: C32H30ClFN6O2
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.21
• IUPAC Name: 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one
• SMILES: CC1CCCC(n2cnc(-c3cc(Cl)ccc3-c3cnn(C)c3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1O
• InChI: InChI=1S/C32H30ClFN6O2/c1-19-4-3-5-30(29-12-20(10-11-35-29)25-14-23(34)7-9-27(25)38-32(19)42)40-18-36-28(15-31(40)41)26-13-22(33)6-8-24(26)21-16-37-39(2)17-21/h6-19,30,32,38,42H,3-5H2,1-2H3
• InChIKey: SSTXMEBMYXJWNX-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

The IUPAC name of 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one (CID 123771944) is 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one.

What is the SMILES notation for 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

The canonical SMILES for 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one is CC1CCCC(n2cnc(-c3cc(Cl)ccc3-c3cnn(C)c3)cc2=O)c2cc(ccn2)-c2cc(F)ccc2NC1O.

What is the InChIKey of 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

The InChIKey is SSTXMEBMYXJWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClFN6O2/c1-19-4-3-5-30(29-12-20(10-11-35-29)25-14-23(34)7-9-27(25)38-32(19)42)40-18-36-28(15-31(40)41)26-13-22(33)6-8-24(26)21-16-37-39(2)17-21/h6-19,30,32,38,42H,3-5H2,1-2H3.

What are the key properties of 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one?

6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one has a molecular weight of 585.08 g/mol, XLogP of 6.30, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3-(4-fluoro-9-hydroxy-10-methyl-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-14-yl)pyrimidin-4-one is sourced from PubChem (CID 123771944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).