tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

C32H41N9O4 — CID 66600098

IUPACtert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(Nc2ncc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C32H41N9O4/c1-21-36-27(28-30(37-21)41(20-35-28)26-8-6-7-15-44-26)24-16-22(17-34-29(24)38-23-9-10-25(43-5)33-18-23)19-39-11-13-40(14-12-39)31(42)45-32(2,3)4/h9-10,16-18,20,26H,6-8,11-15,19H2,1-5H3,(H,34,38)
InChIKeyVGIYTWIXPVNQTH-UHFFFAOYSA-N
MW615.74 g/mol
LogP5.10
Rot. Bonds7

About tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 66600098) has the molecular formula C32H41N9O4 and a molecular weight of 615.74 g/mol. Its IUPAC name is tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID66600098
Molecular FormulaC32H41N9O4
Molecular Weight615.74 g/mol
Exact Mass615.33
IUPAC Nametert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(Nc2ncc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C32H41N9O4/c1-21-36-27(28-30(37-21)41(20-35-28)26-8-6-7-15-44-26)24-16-22(17-34-29(24)38-23-9-10-25(43-5)33-18-23)19-39-11-13-40(14-12-39)31(42)45-32(2,3)4/h9-10,16-18,20,26H,6-8,11-15,19H2,1-5H3,(H,34,38)
InChIKeyVGIYTWIXPVNQTH-UHFFFAOYSA-N
XLogP5.10
TPSA132.65 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate (CID 66600098) is tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is COc1ccc(Nc2ncc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2-c2nc(C)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is VGIYTWIXPVNQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N9O4/c1-21-36-27(28-30(37-21)41(20-35-28)26-8-6-7-15-44-26)24-16-22(17-34-29(24)38-23-9-10-25(43-5)33-18-23)19-39-11-13-40(14-12-39)31(42)45-32(2,3)4/h9-10,16-18,20,26H,6-8,11-15,19H2,1-5H3,(H,34,38).
What are the key properties of tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 615.74 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-[(6-methoxy-3-pyridinyl)amino]-5-[2-methyl-9-(oxan-2-yl)purin-6-yl]-3-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 66600098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).