3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol

C14H18FN5OS — CID 166905481

IUPAC3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol
SMILESCNc1cc(NCCCO)c2c(n1)CC(n1cc(F)cn1)S2
InChIInChI=1S/C14H18FN5OS/c1-16-12-5-10(17-3-2-4-21)14-11(19-12)6-13(22-14)20-8-9(15)7-18-20/h5,7-8,13,21H,2-4,6H2,1H3,(H2,16,17,19)
InChIKeyNAVKFMZVQZTAIN-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.10
Rot. Bonds6

About 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol

3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol (PubChem CID 166905481) has the molecular formula C14H18FN5OS and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol
PubChem CID166905481
Molecular FormulaC14H18FN5OS
Molecular Weight323.40 g/mol
Exact Mass323.12
IUPAC Name3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol
SMILESCNc1cc(NCCCO)c2c(n1)CC(n1cc(F)cn1)S2
InChIInChI=1S/C14H18FN5OS/c1-16-12-5-10(17-3-2-4-21)14-11(19-12)6-13(22-14)20-8-9(15)7-18-20/h5,7-8,13,21H,2-4,6H2,1H3,(H2,16,17,19)
InChIKeyNAVKFMZVQZTAIN-UHFFFAOYSA-N
XLogP2.10
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol (CID 166905481) is 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol is CNc1cc(NCCCO)c2c(n1)CC(n1cc(F)cn1)S2.
What is the InChIKey of 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
The InChIKey is NAVKFMZVQZTAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5OS/c1-16-12-5-10(17-3-2-4-21)14-11(19-12)6-13(22-14)20-8-9(15)7-18-20/h5,7-8,13,21H,2-4,6H2,1H3,(H2,16,17,19).
What are the key properties of 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol?
3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol has a molecular weight of 323.40 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-fluoropyrazol-1-yl)-5-(methylamino)-2,3-dihydrothieno[3,2-b]pyridin-7-yl]amino]propan-1-ol is sourced from PubChem (CID 166905481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).