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

C30H39N9O3 — CID 155558588

IUPACtert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C30H39N9O3/c1-18(2)39-17-33-24-26(32-16-22-19(3)14-20(4)34-28(22)40)35-25(36-27(24)39)21-8-9-23(31-15-21)37-10-12-38(13-11-37)29(41)42-30(5,6)7/h8-9,14-15,17-18H,10-13,16H2,1-7H3,(H,34,40)(H,32,35,36)
InChIKeyNYINMEDAXXMOQH-UHFFFAOYSA-N
MW573.70 g/mol
LogP4.44
Rot. Bonds6

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

tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 155558588) has the molecular formula C30H39N9O3 and a molecular weight of 573.70 g/mol. Its IUPAC name is tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-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-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID155558588
Molecular FormulaC30H39N9O3
Molecular Weight573.70 g/mol
Exact Mass573.32
IUPAC Nametert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C(C)C)c(=O)[nH]1
InChIInChI=1S/C30H39N9O3/c1-18(2)39-17-33-24-26(32-16-22-19(3)14-20(4)34-28(22)40)35-25(36-27(24)39)21-8-9-23(31-15-21)37-10-12-38(13-11-37)29(41)42-30(5,6)7/h8-9,14-15,17-18H,10-13,16H2,1-7H3,(H,34,40)(H,32,35,36)
InChIKeyNYINMEDAXXMOQH-UHFFFAOYSA-N
XLogP4.44
TPSA134.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.70
LogP ≤ 54.44
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-propan-2-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-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 155558588) is tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-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-propan-2-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-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is Cc1cc(C)c(CNc2nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc3c2ncn3C(C)C)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-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NYINMEDAXXMOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O3/c1-18(2)39-17-33-24-26(32-16-22-19(3)14-20(4)34-28(22)40)35-25(36-27(24)39)21-8-9-23(31-15-21)37-10-12-38(13-11-37)29(41)42-30(5,6)7/h8-9,14-15,17-18H,10-13,16H2,1-7H3,(H,34,40)(H,32,35,36).
What are the key properties of tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[5-[6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 4.44, 6 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-propan-2-ylpurin-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 155558588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).