tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H38ClN5O7 — CID 58201211

IUPACtert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(Cn2nc(CC3COC(C)(C)O3)c3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1
InChIInChI=1S/C29H38ClN5O7/c1-27(2,3)41-25(36)35(26(37)42-28(4,5)6)24-31-22(30)21-20(14-19-16-39-29(7,8)40-19)33-34(23(21)32-24)15-17-10-12-18(38-9)13-11-17/h10-13,19H,14-16H2,1-9H3
InChIKeyHZCDMQHFDRHQDD-UHFFFAOYSA-N
MW604.10 g/mol
LogP5.91
Rot. Bonds6

About tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 58201211) has the molecular formula C29H38ClN5O7 and a molecular weight of 604.10 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID58201211
Molecular FormulaC29H38ClN5O7
Molecular Weight604.10 g/mol
Exact Mass603.25
IUPAC Nametert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(Cn2nc(CC3COC(C)(C)O3)c3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1
InChIInChI=1S/C29H38ClN5O7/c1-27(2,3)41-25(36)35(26(37)42-28(4,5)6)24-31-22(30)21-20(14-19-16-39-29(7,8)40-19)33-34(23(21)32-24)15-17-10-12-18(38-9)13-11-17/h10-13,19H,14-16H2,1-9H3
InChIKeyHZCDMQHFDRHQDD-UHFFFAOYSA-N
XLogP5.91
TPSA127.13 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.10
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 58201211) is tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(Cn2nc(CC3COC(C)(C)O3)c3c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1.
What is the InChIKey of tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is HZCDMQHFDRHQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O7/c1-27(2,3)41-25(36)35(26(37)42-28(4,5)6)24-31-22(30)21-20(14-19-16-39-29(7,8)40-19)33-34(23(21)32-24)15-17-10-12-18(38-9)13-11-17/h10-13,19H,14-16H2,1-9H3.
What are the key properties of tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 604.10 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[5,4-d]pyrimidin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 58201211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).