tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

C36H41N9O4 — CID 68859098

IUPACtert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(NCc3ccccc3)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C36H41N9O4/c1-6-7-20-44-29-31(41-33(44)43-19-13-16-25(22-43)38-34(47)49-36(2,3)4)42(5)35(48)45(32(29)46)23-28-39-27-18-12-11-17-26(27)30(40-28)37-21-24-14-9-8-10-15-24/h8-12,14-15,17-18,25H,13,16,19-23H2,1-5H3,(H,38,47)(H,37,39,40)
InChIKeyAXGURLIBYMDPQW-UHFFFAOYSA-N
MW663.78 g/mol
LogP4.02
Rot. Bonds8

About tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (PubChem CID 68859098) has the molecular formula C36H41N9O4 and a molecular weight of 663.78 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
PubChem CID68859098
Molecular FormulaC36H41N9O4
Molecular Weight663.78 g/mol
Exact Mass663.33
IUPAC Nametert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
SMILESCC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(NCc3ccccc3)c3ccccc3n1)c(=O)n2C
InChIInChI=1S/C36H41N9O4/c1-6-7-20-44-29-31(41-33(44)43-19-13-16-25(22-43)38-34(47)49-36(2,3)4)42(5)35(48)45(32(29)46)23-28-39-27-18-12-11-17-26(27)30(40-28)37-21-24-14-9-8-10-15-24/h8-12,14-15,17-18,25H,13,16,19-23H2,1-5H3,(H,38,47)(H,37,39,40)
InChIKeyAXGURLIBYMDPQW-UHFFFAOYSA-N
XLogP4.02
TPSA141.20 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate (CID 68859098) is tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is CC#CCn1c(N2CCCC(NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(NCc3ccccc3)c3ccccc3n1)c(=O)n2C.
What is the InChIKey of tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is AXGURLIBYMDPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N9O4/c1-6-7-20-44-29-31(41-33(44)43-19-13-16-25(22-43)38-34(47)49-36(2,3)4)42(5)35(48)45(32(29)46)23-28-39-27-18-12-11-17-26(27)30(40-28)37-21-24-14-9-8-10-15-24/h8-12,14-15,17-18,25H,13,16,19-23H2,1-5H3,(H,38,47)(H,37,39,40).
What are the key properties of tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 663.78 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[[4-(benzylamino)quinazolin-2-yl]methyl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 68859098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).