tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate

C28H35FN6O3S — CID 68906206

IUPACtert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1
InChIInChI=1S/C28H35FN6O3S/c1-28(2,3)38-27(37)35-14-12-34(13-15-35)11-5-10-30-26-31-17-21(29)24(33-26)23-16-20-19(6-4-7-22(20)39-23)25(36)32-18-8-9-18/h4,6-7,16-18H,5,8-15H2,1-3H3,(H,32,36)(H,30,31,33)
InChIKeyBWEVBTMKOGTTCE-UHFFFAOYSA-N
MW554.69 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate (PubChem CID 68906206) has the molecular formula C28H35FN6O3S and a molecular weight of 554.69 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
PubChem CID68906206
Molecular FormulaC28H35FN6O3S
Molecular Weight554.69 g/mol
Exact Mass554.25
IUPAC Nametert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1
InChIInChI=1S/C28H35FN6O3S/c1-28(2,3)38-27(37)35-14-12-34(13-15-35)11-5-10-30-26-31-17-21(29)24(33-26)23-16-20-19(6-4-7-22(20)39-23)25(36)32-18-8-9-18/h4,6-7,16-18H,5,8-15H2,1-3H3,(H,32,36)(H,30,31,33)
InChIKeyBWEVBTMKOGTTCE-UHFFFAOYSA-N
XLogP4.74
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate (CID 68906206) is tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCNc2ncc(F)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is BWEVBTMKOGTTCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-28(2,3)38-27(37)35-14-12-34(13-15-35)11-5-10-30-26-31-17-21(29)24(33-26)23-16-20-19(6-4-7-22(20)39-23)25(36)32-18-8-9-18/h4,6-7,16-18H,5,8-15H2,1-3H3,(H,32,36)(H,30,31,33).
What are the key properties of tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 554.69 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[4-(cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 68906206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).