tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate

C23H25N7O4S2 — CID 86689639

IUPACtert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-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)Nc3nc4ncccc4s3)c2n1
InChIInChI=1S/C23H25N7O4S2/c1-23(2,3)34-22(32)27-14-10-33-8-6-13(14)26-20-25-9-16-17(28-20)12(11-35-16)19(31)30-21-29-18-15(36-21)5-4-7-24-18/h4-5,7,9,11,13-14H,6,8,10H2,1-3H3,(H,27,32)(H,25,26,28)(H,24,29,30,31)/t13-,14+/m1/s1
InChIKeyYSWFULTVMPOJRB-KGLIPLIRSA-N
MW527.63 g/mol
LogP4.04
Rot. Bonds5

About tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate (PubChem CID 86689639) has the molecular formula C23H25N7O4S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate
PubChem CID86689639
Molecular FormulaC23H25N7O4S2
Molecular Weight527.63 g/mol
Exact Mass527.14
IUPAC Nametert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-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)Nc3nc4ncccc4s3)c2n1
InChIInChI=1S/C23H25N7O4S2/c1-23(2,3)34-22(32)27-14-10-33-8-6-13(14)26-20-25-9-16-17(28-20)12(11-35-16)19(31)30-21-29-18-15(36-21)5-4-7-24-18/h4-5,7,9,11,13-14H,6,8,10H2,1-3H3,(H,27,32)(H,25,26,28)(H,24,29,30,31)/t13-,14+/m1/s1
InChIKeyYSWFULTVMPOJRB-KGLIPLIRSA-N
XLogP4.04
TPSA140.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate
CID 86689628
[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid
CID 126613302
2-[[(3R,4R)-3-aminooxan-4-yl]amino]-N-(5,6-dimethyl-2-pyridinyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 71625969
tert-butyl N-[(3R,4S)-4-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)oxolan-3-yl]carbamate
CID 162761462
tert-butyl N-[(3R,4R)-3-[(5-chloro-1,3-thiazol-2-yl)methylamino]oxan-4-yl]carbamate
CID 167800652
tert-butyl N-[(3R,4S)-4-(cyclopentylamino)oxan-3-yl]carbamate
CID 67358949
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 134454025
benzyl N-[(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl]carbamate
CID 121422057
tert-butyl N-(2-hydroxy-4-thieno[2,3-b]pyridin-3-ylcyclopent-3-en-1-yl)carbamate
CID 139629992
tert-butyl 7-fluoro-6-[[(3R,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-4-yl]amino]-3-oxo-4-thieno[2,3-c]pyridin-2-yl-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 71143930
methyl 2-[[2-[(3S)-oxolan-3-yl]oxypyridine-3-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 124875567
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-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-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate (CID 86689639) is tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-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-([1,3]thiazolo[4,5-b]pyridin-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-([1,3]thiazolo[4,5-b]pyridin-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)Nc3nc4ncccc4s3)c2n1.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate?
The InChIKey is YSWFULTVMPOJRB-KGLIPLIRSA-N. The full InChI is InChI=1S/C23H25N7O4S2/c1-23(2,3)34-22(32)27-14-10-33-8-6-13(14)26-20-25-9-16-17(28-20)12(11-35-16)19(31)30-21-29-18-15(36-21)5-4-7-24-18/h4-5,7,9,11,13-14H,6,8,10H2,1-3H3,(H,27,32)(H,25,26,28)(H,24,29,30,31)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate has a molecular weight of 527.63 g/mol, XLogP of 4.04, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-[[7-([1,3]thiazolo[4,5-b]pyridin-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamate is sourced from PubChem (CID 86689639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).