tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate

C29H35ClN6O4 — CID 171621167

IUPACtert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c2ncn3Cc2cccc(CCNC(=O)OC(C)(C)C)c2)c(OC)c1
InChIInChI=1S/C29H35ClN6O4/c1-29(2,3)40-28(37)31-13-12-19-8-7-9-20(14-19)16-36-18-32-24-25(33-27(30)34-26(24)36)35(4)17-21-10-11-22(38-5)15-23(21)39-6/h7-11,14-15,18H,12-13,16-17H2,1-6H3,(H,31,37)
InChIKeyHIPHOWNGTYWNMR-UHFFFAOYSA-N
MW567.09 g/mol
LogP5.25
Rot. Bonds10

About tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate (PubChem CID 171621167) has the molecular formula C29H35ClN6O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
PubChem CID171621167
Molecular FormulaC29H35ClN6O4
Molecular Weight567.09 g/mol
Exact Mass566.24
IUPAC Nametert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate
SMILESCOc1ccc(CN(C)c2nc(Cl)nc3c2ncn3Cc2cccc(CCNC(=O)OC(C)(C)C)c2)c(OC)c1
InChIInChI=1S/C29H35ClN6O4/c1-29(2,3)40-28(37)31-13-12-19-8-7-9-20(14-19)16-36-18-32-24-25(33-27(30)34-26(24)36)35(4)17-21-10-11-22(38-5)15-23(21)39-6/h7-11,14-15,18H,12-13,16-17H2,1-6H3,(H,31,37)
InChIKeyHIPHOWNGTYWNMR-UHFFFAOYSA-N
XLogP5.25
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate with MolForge

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Related Compounds

5-chloro-3-[(3-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-d]pyrimidin-7-amine
CID 171621100
tert-butyl N-[3-[2-(3-methoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 86673951
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[2-[3-[(4-methoxyphenyl)carbamoylamino]phenyl]ethyl]carbamate
CID 91250750
tert-butyl N-[[4-[[7-[bis[(2,4-dimethoxyphenyl)methyl]amino]-4-propan-2-yloxy-2-propylsulfanylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]methyl]carbamate
CID 164855950
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]urea
CID 87039141
2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
CID 23158671
tert-butyl N-[(4-methoxy-2-phenylmethoxyphenyl)methyl]carbamate
CID 68795475
9-[(5-chlorocyclohexa-1,5-dien-1-yl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]purin-6-amine
CID 171621166
3-[[2-chloro-6-(methylamino)purin-9-yl]methyl]benzoic acid
CID 171621037
2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]-N-[(2R,3R)-3-[[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-5-nitrophenyl]methoxy]butan-2-yl]purine-9-carboxamide
CID 177331843
(2S)-2-[2-chloro-N-[(2,4-dimethoxyphenyl)methyl]anilino]-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-oxopropanoic acid
CID 90792432

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate (CID 171621167) is tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate is COc1ccc(CN(C)c2nc(Cl)nc3c2ncn3Cc2cccc(CCNC(=O)OC(C)(C)C)c2)c(OC)c1.
What is the InChIKey of tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate?
The InChIKey is HIPHOWNGTYWNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O4/c1-29(2,3)40-28(37)31-13-12-19-8-7-9-20(14-19)16-36-18-32-24-25(33-27(30)34-26(24)36)35(4)17-21-10-11-22(38-5)15-23(21)39-6/h7-11,14-15,18H,12-13,16-17H2,1-6H3,(H,31,37).
What are the key properties of tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate has a molecular weight of 567.09 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[2-chloro-6-[(2,4-dimethoxyphenyl)methyl-methylamino]purin-9-yl]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 171621167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).