tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate

C29H42N8O5 — CID 146328535

IUPACtert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate
SMILESCCCC(N)Nc1nc(NC(=O)OC)nc2cn(Cc3ccc(CN(C(=O)OC(C)(C)C)C4CCC4)cc3OC)nc12
InChIInChI=1S/C29H42N8O5/c1-7-9-23(30)32-25-24-21(31-26(33-25)34-27(38)41-6)17-36(35-24)16-19-13-12-18(14-22(19)40-5)15-37(20-10-8-11-20)28(39)42-29(2,3)4/h12-14,17,20,23H,7-11,15-16,30H2,1-6H3,(H2,31,32,33,34,38)
InChIKeyVMWOHVRBKXSOHH-UHFFFAOYSA-N
MW582.71 g/mol
LogP4.85
Rot. Bonds11

About tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate

tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate (PubChem CID 146328535) has the molecular formula C29H42N8O5 and a molecular weight of 582.71 g/mol. Its IUPAC name is tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate
PubChem CID146328535
Molecular FormulaC29H42N8O5
Molecular Weight582.71 g/mol
Exact Mass582.33
IUPAC Nametert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate
SMILESCCCC(N)Nc1nc(NC(=O)OC)nc2cn(Cc3ccc(CN(C(=O)OC(C)(C)C)C4CCC4)cc3OC)nc12
InChIInChI=1S/C29H42N8O5/c1-7-9-23(30)32-25-24-21(31-26(33-25)34-27(38)41-6)17-36(35-24)16-19-13-12-18(14-22(19)40-5)15-37(20-10-8-11-20)28(39)42-29(2,3)4/h12-14,17,20,23H,7-11,15-16,30H2,1-6H3,(H2,31,32,33,34,38)
InChIKeyVMWOHVRBKXSOHH-UHFFFAOYSA-N
XLogP4.85
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate with MolForge

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Related Compounds

7-N-(1-aminobutyl)-2-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 146331882
7-N-butyl-2-[[2-methoxy-4-(4-methylsulfonylbutyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 153163988
2-[4-[2-[4-[[5-amino-7-(butylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]ethyl]phenyl]ethanol
CID 148904741
methyl N-[7-(butylamino)-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]-3-(trifluoromethyl)pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
CID 165370775
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
[4-[[7-[[(3S)-1-[tert-butyl(diphenyl)silyl]oxyhexan-3-yl]amino]-3-fluoro-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl methanesulfonate
CID 165370762
(2S)-2-[[5-amino-2-[[4-[[2-aminoethyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839338
2-[4-[[7-[1-[tert-butyl(diphenyl)silyl]oxyhexan-3-ylamino]-3-iodo-5-(methoxycarbonylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pyrrolidine-1-carboxylic acid
CID 175331871
methyl N-[7-[butyl(2-hydroxyethyl)amino]-2-[[5-[(cyclobutylamino)methyl]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]methyl]pyrazolo[4,3-d]pyrimidin-5-yl]carbamate
CID 177265296
(2S)-2-[[5-amino-2-[[4-[[3-aminopropyl(methyl)amino]methyl]-2,6-dimethoxyphenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]pentan-1-ol
CID 168839341
2-[[5-amino-2-[[2-methoxy-4-(methylaminomethyl)phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]-butylamino]propan-1-ol
CID 177317295
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate?
The IUPAC name of tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate (CID 146328535) is tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate.
What is the SMILES notation for tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate?
The canonical SMILES for tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate is CCCC(N)Nc1nc(NC(=O)OC)nc2cn(Cc3ccc(CN(C(=O)OC(C)(C)C)C4CCC4)cc3OC)nc12.
What is the InChIKey of tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate?
The InChIKey is VMWOHVRBKXSOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N8O5/c1-7-9-23(30)32-25-24-21(31-26(33-25)34-27(38)41-6)17-36(35-24)16-19-13-12-18(14-22(19)40-5)15-37(20-10-8-11-20)28(39)42-29(2,3)4/h12-14,17,20,23H,7-11,15-16,30H2,1-6H3,(H2,31,32,33,34,38).
What are the key properties of tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate?
tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate has a molecular weight of 582.71 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[7-(1-aminobutylamino)-5-(methoxycarbonylamino)pyrazolo[4,3-d]pyrimidin-2-yl]methyl]-3-methoxyphenyl]methyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 146328535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).