[3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate

C19H19F2N5O2S — CID 69132593

IUPAC[3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESNC(=O)Oc1sc2nc(N3CCC(N)CC3)cc(-c3ccc(F)cc3F)c2c1N
InChIInChI=1S/C19H19F2N5O2S/c20-9-1-2-11(13(21)7-9)12-8-14(26-5-3-10(22)4-6-26)25-17-15(12)16(23)18(29-17)28-19(24)27/h1-2,7-8,10H,3-6,22-23H2,(H2,24,27)
InChIKeyQKMNCUZHECCPNX-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.21
Rot. Bonds3

About [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate

[3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate (PubChem CID 69132593) has the molecular formula C19H19F2N5O2S and a molecular weight of 419.46 g/mol. Its IUPAC name is [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate.

Molecular Properties

Compound Name[3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate
PubChem CID69132593
Molecular FormulaC19H19F2N5O2S
Molecular Weight419.46 g/mol
Exact Mass419.12
IUPAC Name[3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate
SMILESNC(=O)Oc1sc2nc(N3CCC(N)CC3)cc(-c3ccc(F)cc3F)c2c1N
InChIInChI=1S/C19H19F2N5O2S/c20-9-1-2-11(13(21)7-9)12-8-14(26-5-3-10(22)4-6-26)25-17-15(12)16(23)18(29-17)28-19(24)27/h1-2,7-8,10H,3-6,22-23H2,(H2,24,27)
InChIKeyQKMNCUZHECCPNX-UHFFFAOYSA-N
XLogP3.21
TPSA120.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
The IUPAC name of [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate (CID 69132593) is [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate.
What is the SMILES notation for [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
The canonical SMILES for [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate is NC(=O)Oc1sc2nc(N3CCC(N)CC3)cc(-c3ccc(F)cc3F)c2c1N.
What is the InChIKey of [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
The InChIKey is QKMNCUZHECCPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S/c20-9-1-2-11(13(21)7-9)12-8-14(26-5-3-10(22)4-6-26)25-17-15(12)16(23)18(29-17)28-19(24)27/h1-2,7-8,10H,3-6,22-23H2,(H2,24,27).
What are the key properties of [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate?
[3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate has a molecular weight of 419.46 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-(4-aminopiperidin-1-yl)-4-(2,4-difluorophenyl)thieno[2,3-b]pyridin-2-yl] carbamate is sourced from PubChem (CID 69132593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).