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

C21H22ClN7O — CID 146307818

IUPAC2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CC5CC6N)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C21H22ClN7O/c1-27-9-14-16(26-27)4-3-12(18(14)22)13-7-24-19-17(13)20(30)28(2)21(25-19)29-8-10-5-11(29)6-15(10)23/h3-4,7,9-11,15,24H,5-6,8,23H2,1-2H3
InChIKeyWAVNLYBSXCVZIH-UHFFFAOYSA-N
MW423.91 g/mol
LogP2.39
Rot. Bonds2

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

2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 146307818) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID146307818
Molecular FormulaC21H22ClN7O
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CC5CC6N)n(C)c(=O)c34)ccc2n1
InChIInChI=1S/C21H22ClN7O/c1-27-9-14-16(26-27)4-3-12(18(14)22)13-7-24-19-17(13)20(30)28(2)21(25-19)29-8-10-5-11(29)6-15(10)23/h3-4,7,9-11,15,24H,5-6,8,23H2,1-2H3
InChIKeyWAVNLYBSXCVZIH-UHFFFAOYSA-N
XLogP2.39
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.91
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-(6-amino-3-azabicyclo[3.1.1]heptan-3-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307684
2-[(1S,2S,4R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307768
2-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307996
2-[(1S,5R)-3-amino-3-methyl-8-azabicyclo[3.2.1]octan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307816
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
2-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307861
5-(4-chloro-2-methylindazol-5-yl)-2-(1,9-diazaspiro[5.5]undecan-9-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 146307729
12-(4-chloro-2-methylindazol-5-yl)-7-(3,6-diazabicyclo[3.2.1]octan-3-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 162728639
2-[(2R)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-5-[4-chloro-2-ethyl-3-(hydroxymethyl)indazol-5-yl]-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 175618890
(1R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 175930887
(1S)-1'-[12-(4-chloro-2-methylindazol-5-yl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]spiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 162728652
(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-amine
CID 155673133

Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 146307818) is 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5CC6CC5CC6N)n(C)c(=O)c34)ccc2n1.
What is the InChIKey of 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WAVNLYBSXCVZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-27-9-14-16(26-27)4-3-12(18(14)22)13-7-24-19-17(13)20(30)28(2)21(25-19)29-8-10-5-11(29)6-15(10)23/h3-4,7,9-11,15,24H,5-6,8,23H2,1-2H3.
What are the key properties of 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 423.91 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-azabicyclo[2.2.1]heptan-2-yl)-5-(4-chloro-2-methylindazol-5-yl)-3-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 146307818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).