tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C32H43N9O3 — CID 155562186

IUPACtert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC(CC)n1cnc2c(NCc3c(C)cc(C)[nH]c3=O)nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc21
InChIInChI=1S/C32H43N9O3/c1-8-23(9-2)41-19-35-26-28(34-18-24-20(3)16-21(4)36-30(24)42)37-27(38-29(26)41)22-10-11-25(33-17-22)39-12-14-40(15-13-39)31(43)44-32(5,6)7/h10-11,16-17,19,23H,8-9,12-15,18H2,1-7H3,(H,36,42)(H,34,37,38)
InChIKeyZBBBZRTYBPOKAL-UHFFFAOYSA-N
MW601.76 g/mol
LogP5.22
Rot. Bonds8

About tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 155562186) has the molecular formula C32H43N9O3 and a molecular weight of 601.76 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID155562186
Molecular FormulaC32H43N9O3
Molecular Weight601.76 g/mol
Exact Mass601.35
IUPAC Nametert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCCC(CC)n1cnc2c(NCc3c(C)cc(C)[nH]c3=O)nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc21
InChIInChI=1S/C32H43N9O3/c1-8-23(9-2)41-19-35-26-28(34-18-24-20(3)16-21(4)36-30(24)42)37-27(38-29(26)41)22-10-11-25(33-17-22)39-12-14-40(15-13-39)31(43)44-32(5,6)7/h10-11,16-17,19,23H,8-9,12-15,18H2,1-7H3,(H,36,42)(H,34,37,38)
InChIKeyZBBBZRTYBPOKAL-UHFFFAOYSA-N
XLogP5.22
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 155562186) is tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is CCC(CC)n1cnc2c(NCc3c(C)cc(C)[nH]c3=O)nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc21.
What is the InChIKey of tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is ZBBBZRTYBPOKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9O3/c1-8-23(9-2)41-19-35-26-28(34-18-24-20(3)16-21(4)36-30(24)42)37-27(38-29(26)41)22-10-11-25(33-17-22)39-12-14-40(15-13-39)31(43)44-32(5,6)7/h10-11,16-17,19,23H,8-9,12-15,18H2,1-7H3,(H,36,42)(H,34,37,38).
What are the key properties of tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 601.76 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-pentan-3-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155562186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).