tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate

C27H30N6O3S — CID 66664760

IUPACtert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cc3ncccc3cc2NC(=O)c2csc3cncnc23)CC1
InChIInChI=1S/C27H30N6O3S/c1-27(2,3)36-26(35)30-13-17-6-9-33(10-7-17)22-12-20-18(5-4-8-29-20)11-21(22)32-25(34)19-15-37-23-14-28-16-31-24(19)23/h4-5,8,11-12,14-17H,6-7,9-10,13H2,1-3H3,(H,30,35)(H,32,34)
InChIKeyDHHITPKHLQZGOB-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.23
Rot. Bonds5

About tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 66664760) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate
PubChem CID66664760
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Nametert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(c2cc3ncccc3cc2NC(=O)c2csc3cncnc23)CC1
InChIInChI=1S/C27H30N6O3S/c1-27(2,3)36-26(35)30-13-17-6-9-33(10-7-17)22-12-20-18(5-4-8-29-20)11-21(22)32-25(34)19-15-37-23-14-28-16-31-24(19)23/h4-5,8,11-12,14-17H,6-7,9-10,13H2,1-3H3,(H,30,35)(H,32,34)
InChIKeyDHHITPKHLQZGOB-UHFFFAOYSA-N
XLogP5.23
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate (CID 66664760) is tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(c2cc3ncccc3cc2NC(=O)c2csc3cncnc23)CC1.
What is the InChIKey of tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is DHHITPKHLQZGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-27(2,3)36-26(35)30-13-17-6-9-33(10-7-17)22-12-20-18(5-4-8-29-20)11-21(22)32-25(34)19-15-37-23-14-28-16-31-24(19)23/h4-5,8,11-12,14-17H,6-7,9-10,13H2,1-3H3,(H,30,35)(H,32,34).
What are the key properties of tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 518.64 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 66664760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).