tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate

C27H29N5O4S — CID 86689628

IUPACtert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C27H29N5O4S/c1-27(2,3)36-26(34)31-21-14-35-11-10-20(21)30-25-28-13-22-23(32-25)19(15-37-22)24(33)29-18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12-13,15,20-21H,10-11,14H2,1-3H3,(H,29,33)(H,31,34)(H,28,30,32)/t20-,21+/m1/s1
InChIKeyVQQLPFPZVBBUPE-RTWAWAEBSA-N
MW519.63 g/mol
LogP5.19
Rot. Bonds5

About tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate (PubChem CID 86689628) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate
PubChem CID86689628
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Nametert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C27H29N5O4S/c1-27(2,3)36-26(34)31-21-14-35-11-10-20(21)30-25-28-13-22-23(32-25)19(15-37-22)24(33)29-18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12-13,15,20-21H,10-11,14H2,1-3H3,(H,29,33)(H,31,34)(H,28,30,32)/t20-,21+/m1/s1
InChIKeyVQQLPFPZVBBUPE-RTWAWAEBSA-N
XLogP5.19
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate (CID 86689628) is tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate?
The InChIKey is VQQLPFPZVBBUPE-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-27(2,3)36-26(34)31-21-14-35-11-10-20(21)30-25-28-13-22-23(32-25)19(15-37-22)24(33)29-18-9-8-16-6-4-5-7-17(16)12-18/h4-9,12-13,15,20-21H,10-11,14H2,1-3H3,(H,29,33)(H,31,34)(H,28,30,32)/t20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate has a molecular weight of 519.63 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate is sourced from PubChem (CID 86689628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).