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

C21H22ClN7O — CID 146307996

About 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

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 (PubChem CID 146307996) has the molecular formula C21H22ClN7O and a molecular weight of 423.91 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 146307996
• Molecular Formula: C21H22ClN7O
• Molecular Weight: 423.91 g/mol
• Exact Mass: 423.16
• IUPAC Name: 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
• SMILES: Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)ccc2n1
• InChI: InChI=1S/C21H22ClN7O/c1-27-9-13-15(26-27)5-4-11(18(13)22)12-8-24-19-17(12)20(30)28(2)21(25-19)29-10-3-6-16(29)14(23)7-10/h4-5,8-10,14,16,24H,3,6-7,23H2,1-2H3/t10-,14+,16+/m0/s1
• InChIKey: TTZHNLNHYDZPPX-DRZCJDIDSA-N
• XLogP: 2.54
• TPSA: 97.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.91
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cn1cc2c(Cl)c(-c3c[nH]c4nc(N5[C@H]6CC[C@@H]5[C@H](N)C6)n(C)c(=O)c34)ccc2n1.

What is the InChIKey of 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?

The InChIKey is TTZHNLNHYDZPPX-DRZCJDIDSA-N. The full InChI is InChI=1S/C21H22ClN7O/c1-27-9-13-15(26-27)5-4-11(18(13)22)12-8-24-19-17(12)20(30)28(2)21(25-19)29-10-3-6-16(29)14(23)7-10/h4-5,8-10,14,16,24H,3,6-7,23H2,1-2H3/t10-,14+,16+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 423.91 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 146307996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).