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

C21H21ClFN7O — CID 175618871

IUPAC2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1nc2ccc(-c3c[nH]c4nc(N5C6CC[C@H]5C[C@H]6N)n(C)c(=O)c34)c(F)c2c1Cl
InChIInChI=1S/C21H21ClFN7O/c1-28-20(31)15-11(10-4-5-13-16(17(10)23)18(22)29(2)27-13)8-25-19(15)26-21(28)30-9-3-6-14(30)12(24)7-9/h4-5,8-9,12,14,25H,3,6-7,24H2,1-2H3/t9-,12+,14?/m0/s1
InChIKeyHJRZAAHHIRDTRF-ISLUWDGWSA-N
MW441.90 g/mol
LogP2.68
Rot. Bonds2

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

2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 175618871) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID175618871
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC Name2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1nc2ccc(-c3c[nH]c4nc(N5C6CC[C@H]5C[C@H]6N)n(C)c(=O)c34)c(F)c2c1Cl
InChIInChI=1S/C21H21ClFN7O/c1-28-20(31)15-11(10-4-5-13-16(17(10)23)18(22)29(2)27-13)8-25-19(15)26-21(28)30-9-3-6-14(30)12(24)7-9/h4-5,8-9,12,14,25H,3,6-7,24H2,1-2H3/t9-,12+,14?/m0/s1
InChIKeyHJRZAAHHIRDTRF-ISLUWDGWSA-N
XLogP2.68
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 175618871) is 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1nc2ccc(-c3c[nH]c4nc(N5C6CC[C@H]5C[C@H]6N)n(C)c(=O)c34)c(F)c2c1Cl.
What is the InChIKey of 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is HJRZAAHHIRDTRF-ISLUWDGWSA-N. The full InChI is InChI=1S/C21H21ClFN7O/c1-28-20(31)15-11(10-4-5-13-16(17(10)23)18(22)29(2)27-13)8-25-19(15)26-21(28)30-9-3-6-14(30)12(24)7-9/h4-5,8-9,12,14,25H,3,6-7,24H2,1-2H3/t9-,12+,14?/m0/s1.
What are the key properties of 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 441.90 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175618871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).