tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate

C31H36FN7O4S — CID 67440535

IUPACtert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cnc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)c2)CC1
InChIInChI=1S/C31H36FN7O4S/c1-31(2,3)43-30(41)39-14-12-37(13-15-39)10-11-38-18-24(34-19-38)27-17-23-28(44-27)26(8-9-33-23)42-25-7-6-21(16-22(25)32)36-29(40)35-20-4-5-20/h6-9,16-20H,4-5,10-15H2,1-3H3,(H2,35,36,40)
InChIKeyLWINYSKGQQZXET-UHFFFAOYSA-N
MW621.74 g/mol
LogP5.93
Rot. Bonds8

About tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate (PubChem CID 67440535) has the molecular formula C31H36FN7O4S and a molecular weight of 621.74 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate
PubChem CID67440535
Molecular FormulaC31H36FN7O4S
Molecular Weight621.74 g/mol
Exact Mass621.25
IUPAC Nametert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCn2cnc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)c2)CC1
InChIInChI=1S/C31H36FN7O4S/c1-31(2,3)43-30(41)39-14-12-37(13-15-39)10-11-38-18-24(34-19-38)27-17-23-28(44-27)26(8-9-33-23)42-25-7-6-21(16-22(25)32)36-29(40)35-20-4-5-20/h6-9,16-20H,4-5,10-15H2,1-3H3,(H2,35,36,40)
InChIKeyLWINYSKGQQZXET-UHFFFAOYSA-N
XLogP5.93
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2cnc(-c3cc4nccc(Oc5ccc(NC(=O)NC6CC6)cc5F)c4s3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is LWINYSKGQQZXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN7O4S/c1-31(2,3)43-30(41)39-14-12-37(13-15-39)10-11-38-18-24(34-19-38)27-17-23-28(44-27)26(8-9-33-23)42-25-7-6-21(16-22(25)32)36-29(40)35-20-4-5-20/h6-9,16-20H,4-5,10-15H2,1-3H3,(H2,35,36,40).
What are the key properties of tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 621.74 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[7-[4-(cyclopropylcarbamoylamino)-2-fluorophenoxy]thieno[3,2-b]pyridin-2-yl]imidazol-1-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 67440535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).