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

C32H41N9O4 — CID 155511759

IUPACtert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C32H41N9O4/c1-20-16-21(2)36-30(42)23(20)18-34-28-26-29(41(19-35-26)25-8-6-7-15-44-25)38-27(37-28)22-9-10-24(33-17-22)39-11-13-40(14-12-39)31(43)45-32(3,4)5/h9-10,16-17,19,25H,6-8,11-15,18H2,1-5H3,(H,36,42)(H,34,37,38)
InChIKeyKNLLHDRICMQTJD-UHFFFAOYSA-N
MW615.74 g/mol
LogP4.56
Rot. Bonds6

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

tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 155511759) has the molecular formula C32H41N9O4 and a molecular weight of 615.74 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-(oxan-2-yl)purin-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-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID155511759
Molecular FormulaC32H41N9O4
Molecular Weight615.74 g/mol
Exact Mass615.33
IUPAC Nametert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1
InChIInChI=1S/C32H41N9O4/c1-20-16-21(2)36-30(42)23(20)18-34-28-26-29(41(19-35-26)25-8-6-7-15-44-25)38-27(37-28)22-9-10-24(33-17-22)39-11-13-40(14-12-39)31(43)45-32(3,4)5/h9-10,16-17,19,25H,6-8,11-15,18H2,1-5H3,(H,36,42)(H,34,37,38)
InChIKeyKNLLHDRICMQTJD-UHFFFAOYSA-N
XLogP4.56
TPSA143.39 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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-(oxan-2-yl)purin-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-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 155511759) is tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-(oxan-2-yl)purin-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-(oxan-2-yl)purin-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-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C2CCCCO2)c(=O)[nH]1.
What is the InChIKey of tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KNLLHDRICMQTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O4/c1-20-16-21(2)36-30(42)23(20)18-34-28-26-29(41(19-35-26)25-8-6-7-15-44-25)38-27(37-28)22-9-10-24(33-17-22)39-11-13-40(14-12-39)31(43)45-32(3,4)5/h9-10,16-17,19,25H,6-8,11-15,18H2,1-5H3,(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-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 615.74 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 11 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-(oxan-2-yl)purin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155511759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).