tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

C23H28FN5O3 — CID 154878380

IUPACtert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(NCC(c3cccc(F)c3)N3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C23H28FN5O3/c1-23(2,3)32-22(30)18-12-17-20(26-14-27-21(17)28-18)25-13-19(29-7-9-31-10-8-29)15-5-4-6-16(24)11-15/h4-6,11-12,14,19H,7-10,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyWVMWDXJCFDXENK-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.54
Rot. Bonds6

About tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate

tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 154878380) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID154878380
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC Nametert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(NCC(c3cccc(F)c3)N3CCOCC3)ncnc2[nH]1
InChIInChI=1S/C23H28FN5O3/c1-23(2,3)32-22(30)18-12-17-20(26-14-27-21(17)28-18)25-13-19(29-7-9-31-10-8-29)15-5-4-6-16(24)11-15/h4-6,11-12,14,19H,7-10,13H2,1-3H3,(H2,25,26,27,28)
InChIKeyWVMWDXJCFDXENK-UHFFFAOYSA-N
XLogP3.54
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 154878380) is tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)c1cc2c(NCC(c3cccc(F)c3)N3CCOCC3)ncnc2[nH]1.
What is the InChIKey of tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WVMWDXJCFDXENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c1-23(2,3)32-22(30)18-12-17-20(26-14-27-21(17)28-18)25-13-19(29-7-9-31-10-8-29)15-5-4-6-16(24)11-15/h4-6,11-12,14,19H,7-10,13H2,1-3H3,(H2,25,26,27,28).
What are the key properties of tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 441.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 154878380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).