tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C35H42ClN9O6 — CID 129249593

IUPACtert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C35H42ClN9O6/c1-34(2,3)50-32(48)43-16-14-42(15-17-43)21-12-13-26(37-19-21)38-30-39-28-27(40(30)7)29(46)44(31(47)41(28)8)20-22-18-23-24(36)10-9-11-25(23)45(22)33(49)51-35(4,5)6/h9-13,18-19H,14-17,20H2,1-8H3,(H,37,38,39)
InChIKeyREMYLSWTMNFMHZ-UHFFFAOYSA-N
MW720.23 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129249593) has the molecular formula C35H42ClN9O6 and a molecular weight of 720.23 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
PubChem CID129249593
Molecular FormulaC35H42ClN9O6
Molecular Weight720.23 g/mol
Exact Mass719.29
IUPAC Nametert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
SMILESCn1c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
InChIInChI=1S/C35H42ClN9O6/c1-34(2,3)50-32(48)43-16-14-42(15-17-43)21-12-13-26(37-19-21)38-30-39-28-27(40(30)7)29(46)44(31(47)41(28)8)20-22-18-23-24(36)10-9-11-25(23)45(22)33(49)51-35(4,5)6/h9-13,18-19H,14-17,20H2,1-8H3,(H,37,38,39)
InChIKeyREMYLSWTMNFMHZ-UHFFFAOYSA-N
XLogP5.07
TPSA150.75 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.23
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129249593) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.
What is the InChIKey of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
The InChIKey is REMYLSWTMNFMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN9O6/c1-34(2,3)50-32(48)43-16-14-42(15-17-43)21-12-13-26(37-19-21)38-30-39-28-27(40(30)7)29(46)44(31(47)41(28)8)20-22-18-23-24(36)10-9-11-25(23)45(22)33(49)51-35(4,5)6/h9-13,18-19H,14-17,20H2,1-8H3,(H,37,38,39).
What are the key properties of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?
tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 720.23 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129249593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).