tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate

C19H20ClN5O3 — CID 10501256

IUPACtert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cnc2c(Cl)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C19H20ClN5O3/c1-19(2,3)28-13(26)9-10-25-11-21-14-15(20)22-18(23-16(14)25)24-17(27)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,22,23,24,27)
InChIKeyYIEQONCJCSZADC-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate

tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate (PubChem CID 10501256) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
PubChem CID10501256
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Nametert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1cnc2c(Cl)nc(NC(=O)c3ccccc3)nc21
InChIInChI=1S/C19H20ClN5O3/c1-19(2,3)28-13(26)9-10-25-11-21-14-15(20)22-18(23-16(14)25)24-17(27)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,22,23,24,27)
InChIKeyYIEQONCJCSZADC-UHFFFAOYSA-N
XLogP3.46
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate
CID 101468067
4-[3-(2-amino-6-chloropurin-9-yl)propanoylamino]benzoic acid
CID 22987935
2-(2-anilino-6-chloropurin-9-yl)acetic acid
CID 19036012
tert-butyl N-(7-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(9-benzyl-6-chloropurin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 171394431
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate
CID 144963159
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
N-[2-benzamido-9-[2-[[(2R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]purin-6-yl]benzamide
CID 122377010
tert-butyl 3-(7-chloroindol-1-yl)propanoate
CID 103474201
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 67123115
N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
1-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyrrole-2-carboxylic acid
CID 169049364

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate?
The IUPAC name of tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate (CID 10501256) is tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate?
The canonical SMILES for tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate is CC(C)(C)OC(=O)CCn1cnc2c(Cl)nc(NC(=O)c3ccccc3)nc21.
What is the InChIKey of tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate?
The InChIKey is YIEQONCJCSZADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-19(2,3)28-13(26)9-10-25-11-21-14-15(20)22-18(23-16(14)25)24-17(27)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3,(H,22,23,24,27).
What are the key properties of tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate?
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate has a molecular weight of 401.85 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate is sourced from PubChem (CID 10501256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).