1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine

C20H18N8 — CID 155664688

IUPAC1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine
SMILES[H]/N=c1\c2[nH]cnc2ncn1[C@@H](C)c1nn(-c2cccnc2)c2ccc(C)cc12
InChIInChI=1S/C20H18N8/c1-12-5-6-16-15(8-12)17(26-28(16)14-4-3-7-22-9-14)13(2)27-11-25-20-18(19(27)21)23-10-24-20/h3-11,13,21H,1-2H3,(H,23,24)/b21-19+/t13-/m0/s1
InChIKeyCDXLSGJLGYFMLW-XROMVWTOSA-N
MW370.42 g/mol
LogP2.89
Rot. Bonds3

About 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine

1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine (PubChem CID 155664688) has the molecular formula C20H18N8 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine.

Molecular Properties

Compound Name1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine
PubChem CID155664688
Molecular FormulaC20H18N8
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine
SMILES[H]/N=c1\c2[nH]cnc2ncn1[C@@H](C)c1nn(-c2cccnc2)c2ccc(C)cc12
InChIInChI=1S/C20H18N8/c1-12-5-6-16-15(8-12)17(26-28(16)14-4-3-7-22-9-14)13(2)27-11-25-20-18(19(27)21)23-10-24-20/h3-11,13,21H,1-2H3,(H,23,24)/b21-19+/t13-/m0/s1
InChIKeyCDXLSGJLGYFMLW-XROMVWTOSA-N
XLogP2.89
TPSA101.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine?
The IUPAC name of 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine (CID 155664688) is 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine.
What is the SMILES notation for 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine?
The canonical SMILES for 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine is [H]/N=c1\c2[nH]cnc2ncn1[C@@H](C)c1nn(-c2cccnc2)c2ccc(C)cc12.
What is the InChIKey of 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine?
The InChIKey is CDXLSGJLGYFMLW-XROMVWTOSA-N. The full InChI is InChI=1S/C20H18N8/c1-12-5-6-16-15(8-12)17(26-28(16)14-4-3-7-22-9-14)13(2)27-11-25-20-18(19(27)21)23-10-24-20/h3-11,13,21H,1-2H3,(H,23,24)/b21-19+/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine?
1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine has a molecular weight of 370.42 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-methyl-1-pyridin-3-ylindazol-3-yl)ethyl]-7H-purin-6-imine is sourced from PubChem (CID 155664688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).