tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate

C23H27F2N7O3S — CID 131741548

IUPACtert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C(N)=O)c(Nc2csc3ncccc23)n1
InChIInChI=1S/C23H27F2N7O3S/c1-22(2,3)35-21(34)30-14-7-4-8-23(24,25)16(14)31-20-28-10-13(17(26)33)18(32-20)29-15-11-36-19-12(15)6-5-9-27-19/h5-6,9-11,14,16H,4,7-8H2,1-3H3,(H2,26,33)(H,30,34)(H2,28,29,31,32)/t14-,16-/m0/s1
InChIKeyUOOUDRIWVQRJGK-HOCLYGCPSA-N
MW519.58 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate

tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate (PubChem CID 131741548) has the molecular formula C23H27F2N7O3S and a molecular weight of 519.58 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate
PubChem CID131741548
Molecular FormulaC23H27F2N7O3S
Molecular Weight519.58 g/mol
Exact Mass519.19
IUPAC Nametert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C(N)=O)c(Nc2csc3ncccc23)n1
InChIInChI=1S/C23H27F2N7O3S/c1-22(2,3)35-21(34)30-14-7-4-8-23(24,25)16(14)31-20-28-10-13(17(26)33)18(32-20)29-15-11-36-19-12(15)6-5-9-27-19/h5-6,9-11,14,16H,4,7-8H2,1-3H3,(H2,26,33)(H,30,34)(H2,28,29,31,32)/t14-,16-/m0/s1
InChIKeyUOOUDRIWVQRJGK-HOCLYGCPSA-N
XLogP4.42
TPSA144.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate with MolForge

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Related Compounds

3-amino-N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]thieno[2,3-b]pyridine-2-carboxamide
CID 118710469
tert-butyl N-[(2R)-2-[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 24861181
tert-butyl 3-[[(2S)-2-amino-3-phenylpropyl]amino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 89596308
4-[[(2S)-2-amino-3-phenylpropyl]amino]-N,N-diethyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 89596620
4-[[(2S)-2-amino-3-phenylpropyl]amino]-N-ethyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 89596622
4-[[(2S)-2-amino-3-phenylpropyl]amino]-N-propyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 89596624
4-[[(2S)-2-amino-3-phenylpropyl]amino]-N-methyl-2-pyridin-4-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 89596625
4-[[(2S)-2-amino-3-phenylpropyl]amino]-N-propan-2-yl-2-pyridin-4-ylthieno[3,2-d]pyrimidine-7-carboxamide
CID 89596626
Tert-butyl 3-(2,4-difluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 155558154
Tert-butyl 3-(3-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 155565921
2-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]-N-ethylpropanamide
CID 17466654
tert-butyl 3-[[(2S)-2-aminopropyl]amino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 89596418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate (CID 131741548) is tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC(F)(F)[C@H]1Nc1ncc(C(N)=O)c(Nc2csc3ncccc23)n1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate?
The InChIKey is UOOUDRIWVQRJGK-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H27F2N7O3S/c1-22(2,3)35-21(34)30-14-7-4-8-23(24,25)16(14)31-20-28-10-13(17(26)33)18(32-20)29-15-11-36-19-12(15)6-5-9-27-19/h5-6,9-11,14,16H,4,7-8H2,1-3H3,(H2,26,33)(H,30,34)(H2,28,29,31,32)/t14-,16-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate?
tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate has a molecular weight of 519.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[5-carbamoyl-4-(thieno[2,3-b]pyridin-3-ylamino)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamate is sourced from PubChem (CID 131741548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).