tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H33ClN8O7 — CID 140644535

IUPACtert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cccc(NC(=O)c2c(Cl)ccn2NC(=O)Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)c1
InChIInChI=1S/C29H33ClN8O7/c1-28(2,3)44-26(41)38(27(42)45-29(4,5)6)24-21-23(31-15-32-24)36(16-33-21)14-20(39)35-37-12-11-19(30)22(37)25(40)34-17-9-8-10-18(13-17)43-7/h8-13,15-16H,14H2,1-7H3,(H,34,40)(H,35,39)
InChIKeyAIVIXPWZRPXRON-UHFFFAOYSA-N
MW641.09 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 140644535) has the molecular formula C29H33ClN8O7 and a molecular weight of 641.09 g/mol. Its IUPAC name is tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID140644535
Molecular FormulaC29H33ClN8O7
Molecular Weight641.09 g/mol
Exact Mass640.22
IUPAC Nametert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1cccc(NC(=O)c2c(Cl)ccn2NC(=O)Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)c1
InChIInChI=1S/C29H33ClN8O7/c1-28(2,3)44-26(41)38(27(42)45-29(4,5)6)24-21-23(31-15-32-24)36(16-33-21)14-20(39)35-37-12-11-19(30)22(37)25(40)34-17-9-8-10-18(13-17)43-7/h8-13,15-16H,14H2,1-7H3,(H,34,40)(H,35,39)
InChIKeyAIVIXPWZRPXRON-UHFFFAOYSA-N
XLogP4.99
TPSA171.80 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.09
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-6-(furan-2-yl)purin-9-yl]-N-(3-methoxyphenyl)acetamide
CID 58758762
2-[ethyl-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)amino]-N-(3-methoxyphenyl)acetamide
CID 86915928
methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
CID 130288074
2-(6,8-dichloroquinazolin-4-yl)oxy-N-(3-methoxyphenyl)acetamide
CID 2704087
N'-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)propanediamide
CID 108955596
2-[3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 42248788
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 20869514
N-(3-methoxyphenyl)-5-(2-methylpropylamino)pyridine-2-carboxamide
CID 109181325
2-(2-formylimidazol-1-yl)-N-(3-methoxyphenyl)acetamide
CID 62223154
6-(2,6-dichloroanilino)-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109358871
N-(3-methoxyphenyl)-6-(N-methylanilino)pyrimidine-4-carboxamide
CID 109356373
2-[3-(aminomethyl)-2-oxo-1-pyridinyl]-N-(3-methoxyphenyl)acetamide
CID 107017585

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 140644535) is tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1cccc(NC(=O)c2c(Cl)ccn2NC(=O)Cn2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncnc32)c1.
What is the InChIKey of tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is AIVIXPWZRPXRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O7/c1-28(2,3)44-26(41)38(27(42)45-29(4,5)6)24-21-23(31-15-32-24)36(16-33-21)14-20(39)35-37-12-11-19(30)22(37)25(40)34-17-9-8-10-18(13-17)43-7/h8-13,15-16H,14H2,1-7H3,(H,34,40)(H,35,39).
What are the key properties of tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 641.09 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[2-[[3-chloro-2-[(3-methoxyphenyl)carbamoyl]pyrrol-1-yl]amino]-2-oxoethyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 140644535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).