4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

About 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 163867762) has the molecular formula C36H37ClFN7O2 and a molecular weight of 654.19 g/mol. Its IUPAC name is 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

Compound Name	4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
PubChem CID	163867762
Molecular Formula	C36H37ClFN7O2
Molecular Weight	654.19 g/mol
Exact Mass	653.27
IUPAC Name	4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
SMILES	C=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C
InChI	InChI=1S/C36H37ClFN7O2/c1-8-27(46)43-15-21-11-23-33(44(21)14-20(43)7)22-12-25(37)29(28-19(6)9-10-26-24(28)13-41-42-26)30(38)34(22)45(36(23)47)35-31(17(2)3)39-16-40-32(35)18(4)5/h8-10,12-13,16-18,20-21H,1,11,14-15H2,2-7H3,(H,41,42)
InChIKey	PIDGLZQTKMUAGO-UHFFFAOYSA-N
XLogP	6.82
TPSA	100.01 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The IUPAC name of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 163867762) is 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

What is the SMILES notation for 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The canonical SMILES for 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(C)ccc6[nH]ncc56)c(F)c4n(-c4c(C(C)C)ncnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The InChIKey is PIDGLZQTKMUAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN7O2/c1-8-27(46)43-15-21-11-23-33(44(21)14-20(43)7)22-12-25(37)29(28-19(6)9-10-26-24(28)13-41-42-26)30(38)34(22)45(36(23)47)35-31(17(2)3)39-16-40-32(35)18(4)5/h8-10,12-13,16-18,20-21H,1,11,14-15H2,2-7H3,(H,41,42).

What are the key properties of 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 654.19 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-8-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-15-methyl-5-(5-methyl-1H-indazol-4-yl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 163867762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).