3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

C16H18N4OS — CID 17410711

IUPAC3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1sc2nc(-c3cccnc3)nc(NCCCO)c2c1C
InChIInChI=1S/C16H18N4OS/c1-10-11(2)22-16-13(10)15(18-7-4-8-21)19-14(20-16)12-5-3-6-17-9-12/h3,5-6,9,21H,4,7-8H2,1-2H3,(H,18,19,20)
InChIKeyJVBSPAOCBXLLQR-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.16
Rot. Bonds5

About 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (PubChem CID 17410711) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.

Molecular Properties

Compound Name3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
PubChem CID17410711
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
SMILESCc1sc2nc(-c3cccnc3)nc(NCCCO)c2c1C
InChIInChI=1S/C16H18N4OS/c1-10-11(2)22-16-13(10)15(18-7-4-8-21)19-14(20-16)12-5-3-6-17-9-12/h3,5-6,9,21H,4,7-8H2,1-2H3,(H,18,19,20)
InChIKeyJVBSPAOCBXLLQR-UHFFFAOYSA-N
XLogP3.16
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The IUPAC name of 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol (CID 17410711) is 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol.
What is the SMILES notation for 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The canonical SMILES for 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is Cc1sc2nc(-c3cccnc3)nc(NCCCO)c2c1C.
What is the InChIKey of 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
The InChIKey is JVBSPAOCBXLLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-10-11(2)22-16-13(10)15(18-7-4-8-21)19-14(20-16)12-5-3-6-17-9-12/h3,5-6,9,21H,4,7-8H2,1-2H3,(H,18,19,20).
What are the key properties of 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol?
3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol has a molecular weight of 314.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethyl-2-pyridin-3-ylthieno[2,3-d]pyrimidin-4-yl)amino]propan-1-ol is sourced from PubChem (CID 17410711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).