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

C27H30N6O3S — CID 66664761

IUPACtert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cc2ncccc2cc1NC(=O)c1csc2cncnc12)C1CCNCC1
InChIInChI=1S/C27H30N6O3S/c1-27(2,3)36-26(35)33-23(16-6-9-28-10-7-16)18-12-20-17(5-4-8-30-20)11-21(18)32-25(34)19-14-37-22-13-29-15-31-24(19)22/h4-5,8,11-16,23,28H,6-7,9-10H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyRTDGXCGVOWGZOA-UHFFFAOYSA-N
MW518.64 g/mol
LogP5.06
Rot. Bonds5

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

tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate (PubChem CID 66664761) has the molecular formula C27H30N6O3S and a molecular weight of 518.64 g/mol. Its IUPAC name is tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate
PubChem CID66664761
Molecular FormulaC27H30N6O3S
Molecular Weight518.64 g/mol
Exact Mass518.21
IUPAC Nametert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1cc2ncccc2cc1NC(=O)c1csc2cncnc12)C1CCNCC1
InChIInChI=1S/C27H30N6O3S/c1-27(2,3)36-26(35)33-23(16-6-9-28-10-7-16)18-12-20-17(5-4-8-30-20)11-21(18)32-25(34)19-14-37-22-13-29-15-31-24(19)22/h4-5,8,11-16,23,28H,6-7,9-10H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyRTDGXCGVOWGZOA-UHFFFAOYSA-N
XLogP5.06
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.64
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate (CID 66664761) is tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1cc2ncccc2cc1NC(=O)c1csc2cncnc12)C1CCNCC1.
What is the InChIKey of tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate?
The InChIKey is RTDGXCGVOWGZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3S/c1-27(2,3)36-26(35)33-23(16-6-9-28-10-7-16)18-12-20-17(5-4-8-30-20)11-21(18)32-25(34)19-14-37-22-13-29-15-31-24(19)22/h4-5,8,11-16,23,28H,6-7,9-10H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate?
tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate has a molecular weight of 518.64 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[piperidin-4-yl-[6-(thieno[3,2-d]pyrimidine-7-carbonylamino)quinolin-7-yl]methyl]carbamate is sourced from PubChem (CID 66664761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).