tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate

C29H33FN6O5S — CID 67441185

IUPACtert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate
SMILESCN(CCOC(=O)OC(C)(C)C)Cn1cc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)cn1
InChIInChI=1S/C29H33FN6O5S/c1-29(2,3)41-28(38)39-12-11-35(4)17-36-16-18(15-32-36)25-14-22-26(42-25)24(9-10-31-22)40-23-8-7-20(13-21(23)30)34-27(37)33-19-5-6-19/h7-10,13-16,19H,5-6,11-12,17H2,1-4H3,(H2,33,34,37)
InChIKeyXJTCVUXOPHNPOR-UHFFFAOYSA-N
MW596.69 g/mol
LogP6.22
Rot. Bonds10

About tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate

tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate (PubChem CID 67441185) has the molecular formula C29H33FN6O5S and a molecular weight of 596.69 g/mol. Its IUPAC name is tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate
PubChem CID67441185
Molecular FormulaC29H33FN6O5S
Molecular Weight596.69 g/mol
Exact Mass596.22
IUPAC Nametert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate
SMILESCN(CCOC(=O)OC(C)(C)C)Cn1cc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)cn1
InChIInChI=1S/C29H33FN6O5S/c1-29(2,3)41-28(38)39-12-11-35(4)17-36-16-18(15-32-36)25-14-22-26(42-25)24(9-10-31-22)40-23-8-7-20(13-21(23)30)34-27(37)33-19-5-6-19/h7-10,13-16,19H,5-6,11-12,17H2,1-4H3,(H2,33,34,37)
InChIKeyXJTCVUXOPHNPOR-UHFFFAOYSA-N
XLogP6.22
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate with MolForge

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Related Compounds

tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate
CID 67440535
1-cyclopropyl-3-[3-fluoro-4-[2-(6-formyl-3-pyridinyl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 86658597
tert-butyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-methylcarbamate
CID 59457747
1-cyclopropyl-3-[3-fluoro-4-(2-methylthieno[3,2-b]pyridin-7-yl)oxyphenyl]urea
CID 71286419
1-cyclopropyl-3-[4-[2-[5-[[4-[3-(dimethylamino)propyl]anilino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]urea
CID 67442602
1-cyclopropyl-3-[3-fluoro-4-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-4-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
CID 67444235
N-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]phenyl]methyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
CID 67443227
tert-butyl N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methylsulfonylethyl)carbamate
CID 67442547
2-amino-N-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]-N-(2-methoxyethyl)-3,3-dimethylbutanamide
CID 67441029
1-[4-[2-[5-[(4-aminopiperidin-1-yl)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxy-3-fluorophenyl]-3-cyclopropylurea
CID 67443027
2-methoxyethyl N-[2-[4-[7-(4-amino-2-fluorophenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]ethyl]-N-tert-butylcarbamate
CID 140541186
[1-[4-[[6-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]-3-pyridinyl]methyl]piperazin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 71542211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate?
The IUPAC name of tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate (CID 67441185) is tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate.
What is the SMILES notation for tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate?
The canonical SMILES for tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate is CN(CCOC(=O)OC(C)(C)C)Cn1cc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)cn1.
What is the InChIKey of tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate?
The InChIKey is XJTCVUXOPHNPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O5S/c1-29(2,3)41-28(38)39-12-11-35(4)17-36-16-18(15-32-36)25-14-22-26(42-25)24(9-10-31-22)40-23-8-7-20(13-21(23)30)34-27(37)33-19-5-6-19/h7-10,13-16,19H,5-6,11-12,17H2,1-4H3,(H2,33,34,37).
What are the key properties of tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate?
tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate has a molecular weight of 596.69 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]methyl-methylamino]ethyl carbonate is sourced from PubChem (CID 67441185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).