propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C22H24FN5O3S — CID 71472645

IUPACpropan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(C(N)=O)c(F)c4)csc23)CC1
InChIInChI=1S/C22H24FN5O3S/c1-12(2)31-22(30)28-7-5-14(6-8-28)27-21-19-18(25-11-26-21)16(10-32-19)13-3-4-15(20(24)29)17(23)9-13/h3-4,9-12,14H,5-8H2,1-2H3,(H2,24,29)(H,25,26,27)
InChIKeyMOAQXWQRSOTWEX-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.02
Rot. Bonds5

About propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 71472645) has the molecular formula C22H24FN5O3S and a molecular weight of 457.53 g/mol. Its IUPAC name is propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID71472645
Molecular FormulaC22H24FN5O3S
Molecular Weight457.53 g/mol
Exact Mass457.16
IUPAC Namepropan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(C(N)=O)c(F)c4)csc23)CC1
InChIInChI=1S/C22H24FN5O3S/c1-12(2)31-22(30)28-7-5-14(6-8-28)27-21-19-18(25-11-26-21)16(10-32-19)13-3-4-15(20(24)29)17(23)9-13/h3-4,9-12,14H,5-8H2,1-2H3,(H2,24,29)(H,25,26,27)
InChIKeyMOAQXWQRSOTWEX-UHFFFAOYSA-N
XLogP4.02
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 71472645) is propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(Nc2ncnc3c(-c4ccc(C(N)=O)c(F)c4)csc23)CC1.
What is the InChIKey of propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is MOAQXWQRSOTWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3S/c1-12(2)31-22(30)28-7-5-14(6-8-28)27-21-19-18(25-11-26-21)16(10-32-19)13-3-4-15(20(24)29)17(23)9-13/h3-4,9-12,14H,5-8H2,1-2H3,(H2,24,29)(H,25,26,27).
What are the key properties of propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[7-(4-carbamoyl-3-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 71472645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).