tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

C31H37N9O3 — CID 155102928

IUPACtert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)OC(C)(C)C
InChIInChI=1S/C31H37N9O3/c1-31(2,3)43-26(42)19-39-20-32-27-28(39)34-30(38-15-13-37(14-16-38)22-9-11-23(41)12-10-22)35-29(27)40-25-8-6-7-21(18-36(4)5)24(25)17-33-40/h6-12,17,20,41H,13-16,18-19H2,1-5H3
InChIKeyZHMCQVQQEOUPHY-UHFFFAOYSA-N
MW583.70 g/mol
LogP3.60
Rot. Bonds7

About tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate

tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (PubChem CID 155102928) has the molecular formula C31H37N9O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
PubChem CID155102928
Molecular FormulaC31H37N9O3
Molecular Weight583.70 g/mol
Exact Mass583.30
IUPAC Nametert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate
SMILESCN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)OC(C)(C)C
InChIInChI=1S/C31H37N9O3/c1-31(2,3)43-26(42)19-39-20-32-27-28(39)34-30(38-15-13-37(14-16-38)22-9-11-23(41)12-10-22)35-29(27)40-25-8-6-7-21(18-36(4)5)24(25)17-33-40/h6-12,17,20,41H,13-16,18-19H2,1-5H3
InChIKeyZHMCQVQQEOUPHY-UHFFFAOYSA-N
XLogP3.60
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate (CID 155102928) is tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is CN(C)Cc1cccc2c1cnn2-c1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
The InChIKey is ZHMCQVQQEOUPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O3/c1-31(2,3)43-26(42)19-39-20-32-27-28(39)34-30(38-15-13-37(14-16-38)22-9-11-23(41)12-10-22)35-29(27)40-25-8-6-7-21(18-36(4)5)24(25)17-33-40/h6-12,17,20,41H,13-16,18-19H2,1-5H3.
What are the key properties of tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate?
tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate has a molecular weight of 583.70 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[4-[(dimethylamino)methyl]indazol-1-yl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-9-yl]acetate is sourced from PubChem (CID 155102928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).