tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

C33H39ClN10O7 — CID 129269171

About tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (PubChem CID 129269171) has the molecular formula C33H39ClN10O7 and a molecular weight of 723.19 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• PubChem CID: 129269171
• Molecular Formula: C33H39ClN10O7
• Molecular Weight: 723.19 g/mol
• Exact Mass: 722.27
• IUPAC Name: tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate
• SMILES: Cn1c(Nc2ccnc(CNC(=O)CNC(=O)OC(C)(C)C)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C
• InChI: InChI=1S/C33H39ClN10O7/c1-32(2,3)50-29(47)37-16-24(45)36-15-23-35-13-12-22(38-23)39-28-40-26-25(41(28)7)27(46)43(30(48)42(26)8)17-18-14-19-20(34)10-9-11-21(19)44(18)31(49)51-33(4,5)6/h9-14H,15-17H2,1-8H3,(H,36,45)(H,37,47)(H,35,38,39,40)
• InChIKey: QHZJSIOSBOPNAE-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 198.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.19
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate (CID 129269171) is tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]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-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is Cn1c(Nc2ccnc(CNC(=O)CNC(=O)OC(C)(C)C)n2)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-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

The InChIKey is QHZJSIOSBOPNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39ClN10O7/c1-32(2,3)50-29(47)37-16-24(45)36-15-23-35-13-12-22(38-23)39-28-40-26-25(41(28)7)27(46)43(30(48)42(26)8)17-18-14-19-20(34)10-9-11-21(19)44(18)31(49)51-33(4,5)6/h9-14H,15-17H2,1-8H3,(H,36,45)(H,37,47)(H,35,38,39,40).

What are the key properties of tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate?

tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate has a molecular weight of 723.19 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[[2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]methyl]pyrimidin-4-yl]amino]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 129269171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).