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

C22H24ClN7O — CID 175618865

IUPAC2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc2c(Cl)c(-c3c[nH]c4nc(N5C6CCC5[C@H](N)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C22H24ClN7O/c1-3-29-10-14-16(27-29)6-5-12(19(14)23)13-9-25-20-18(13)21(31)28(2)22(26-20)30-11-4-7-17(30)15(24)8-11/h5-6,9-11,15,17,25H,3-4,7-8,24H2,1-2H3/t11?,15-,17?/m1/s1
InChIKeyGOVIUUQOVKOYAV-GMQFJONSSA-N
MW437.94 g/mol
LogP3.02
Rot. Bonds3

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

2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 175618865) has the molecular formula C22H24ClN7O and a molecular weight of 437.94 g/mol. Its IUPAC name is 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID175618865
Molecular FormulaC22H24ClN7O
Molecular Weight437.94 g/mol
Exact Mass437.17
IUPAC Name2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCCn1cc2c(Cl)c(-c3c[nH]c4nc(N5C6CCC5[C@H](N)C6)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C22H24ClN7O/c1-3-29-10-14-16(27-29)6-5-12(19(14)23)13-9-25-20-18(13)21(31)28(2)22(26-20)30-11-4-7-17(30)15(24)8-11/h5-6,9-11,15,17,25H,3-4,7-8,24H2,1-2H3/t11?,15-,17?/m1/s1
InChIKeyGOVIUUQOVKOYAV-GMQFJONSSA-N
XLogP3.02
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.94
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-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)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 175618865) is 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CCn1cc2c(Cl)c(-c3c[nH]c4nc(N5C6CCC5[C@H](N)C6)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is GOVIUUQOVKOYAV-GMQFJONSSA-N. The full InChI is InChI=1S/C22H24ClN7O/c1-3-29-10-14-16(27-29)6-5-12(19(14)23)13-9-25-20-18(13)21(31)28(2)22(26-20)30-11-4-7-17(30)15(24)8-11/h5-6,9-11,15,17,25H,3-4,7-8,24H2,1-2H3/t11?,15-,17?/m1/s1.
What are the key properties of 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 437.94 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 175618865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).