tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C21H23BrClN5O4 — CID 11993827

IUPACtert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C21H23BrClN5O4/c1-20(2,3)31-18(29)28(19(30)32-21(4,5)6)17-25-15(23)14-16(26-17)27(11-24-14)13-9-7-12(22)8-10-13/h7-11H,1-6H3
InChIKeyNIFRXQRADIZRAK-UHFFFAOYSA-N
MW524.80 g/mol
LogP5.91
Rot. Bonds2

About tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 11993827) has the molecular formula C21H23BrClN5O4 and a molecular weight of 524.80 g/mol. Its IUPAC name is tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID11993827
Molecular FormulaC21H23BrClN5O4
Molecular Weight524.80 g/mol
Exact Mass523.06
IUPAC Nametert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(-c3ccc(Br)cc3)c2n1
InChIInChI=1S/C21H23BrClN5O4/c1-20(2,3)31-18(29)28(19(30)32-21(4,5)6)17-25-15(23)14-16(26-17)27(11-24-14)13-9-7-12(22)8-10-13/h7-11H,1-6H3
InChIKeyNIFRXQRADIZRAK-UHFFFAOYSA-N
XLogP5.91
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526
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
tert-butyl N-(4-chloropyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 75529918
tert-butyl N-[9-[(3aS,4R,8R,8aR,8bR)-8-hydroxy-2,2-dimethyl-4,6,7,8,8a,8b-hexahydro-3aH-indeno[1,2-d][1,3]dioxol-4-yl]-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170391959
tert-butyl N-[6-chloro-7-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-chloro-9-(6-ethyl-3,4,5-trimethyloxan-2-yl)purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172642433
tert-butyl N-(7-chloro-8-iodo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172558595
tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate
CID 121379513
tert-butyl N-[(1R,2R,3R,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 87238424
tert-butyl N-[4-(4-bromophenyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 46868827
2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenylmethoxypurin-9-yl]acetic acid
CID 24879829
tert-butyl N-[4-chloro-3-ethyl-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123376485
tert-butyl N-[6-chloro-9-[(1S,2E,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentyl]purin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-(6-chloro-7H-purin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;(1R,2Z,3S,4S)-3-ethyl-2-(fluoromethylidene)-3-isocyano-4-methylcyclopentan-1-ol
CID 158475178

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 11993827) is tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(-c3ccc(Br)cc3)c2n1.
What is the InChIKey of tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is NIFRXQRADIZRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN5O4/c1-20(2,3)31-18(29)28(19(30)32-21(4,5)6)17-25-15(23)14-16(26-17)27(11-24-14)13-9-7-12(22)8-10-13/h7-11H,1-6H3.
What are the key properties of tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 524.80 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-(4-bromophenyl)-6-chloropurin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 11993827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).