5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C22H23ClFN7O — CID 146307739

IUPAC5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2[nH]cc(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C
InChIInChI=1S/C22H23ClFN7O/c1-25-14-8-10-4-7-15(14)31(10)22-27-20-16(21(32)29(22)2)12(9-26-20)11-5-6-13-17(18(11)24)19(23)30(3)28-13/h5-6,9-10,14-15,25-26H,4,7-8H2,1-3H3/t10-,14+,15+/m0/s1
InChIKeyHZDPLJJXMAXCOG-COLVAYQJSA-N
MW455.93 g/mol
LogP2.94
Rot. Bonds3

About 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307739) has the molecular formula C22H23ClFN7O and a molecular weight of 455.93 g/mol. Its IUPAC name is 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307739
Molecular FormulaC22H23ClFN7O
Molecular Weight455.93 g/mol
Exact Mass455.16
IUPAC Name5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCN[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2[nH]cc(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C
InChIInChI=1S/C22H23ClFN7O/c1-25-14-8-10-4-7-15(14)31(10)22-27-20-16(21(32)29(22)2)12(9-26-20)11-5-6-13-17(18(11)24)19(23)30(3)28-13/h5-6,9-10,14-15,25-26H,4,7-8H2,1-3H3/t10-,14+,15+/m0/s1
InChIKeyHZDPLJJXMAXCOG-COLVAYQJSA-N
XLogP2.94
TPSA83.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.93
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307739) is 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is CN[C@@H]1C[C@@H]2CC[C@H]1N2c1nc2[nH]cc(-c3ccc4nn(C)c(Cl)c4c3F)c2c(=O)n1C.
What is the InChIKey of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HZDPLJJXMAXCOG-COLVAYQJSA-N. The full InChI is InChI=1S/C22H23ClFN7O/c1-25-14-8-10-4-7-15(14)31(10)22-27-20-16(21(32)29(22)2)12(9-26-20)11-5-6-13-17(18(11)24)19(23)30(3)28-13/h5-6,9-10,14-15,25-26H,4,7-8H2,1-3H3/t10-,14+,15+/m0/s1.
What are the key properties of 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 455.93 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-2-[(1R,2R,4S)-2-(methylamino)-7-azabicyclo[2.2.1]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).