4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

C18H19ClN4OS — CID 127044525

IUPAC4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(Oc4ccc(Cl)nc4)CC3)c2c1C
InChIInChI=1S/C18H19ClN4OS/c1-11-12(2)25-18-16(11)17(21-10-22-18)23-7-5-13(6-8-23)24-14-3-4-15(19)20-9-14/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyJBLGPWXVCCOBBZ-UHFFFAOYSA-N
MW374.90 g/mol
LogP4.40
Rot. Bonds3

About 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 127044525) has the molecular formula C18H19ClN4OS and a molecular weight of 374.90 g/mol. Its IUPAC name is 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID127044525
Molecular FormulaC18H19ClN4OS
Molecular Weight374.90 g/mol
Exact Mass374.10
IUPAC Name4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(Oc4ccc(Cl)nc4)CC3)c2c1C
InChIInChI=1S/C18H19ClN4OS/c1-11-12(2)25-18-16(11)17(21-10-22-18)23-7-5-13(6-8-23)24-14-3-4-15(19)20-9-14/h3-4,9-10,13H,5-8H2,1-2H3
InChIKeyJBLGPWXVCCOBBZ-UHFFFAOYSA-N
XLogP4.40
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.90
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 127044525) is 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCC(Oc4ccc(Cl)nc4)CC3)c2c1C.
What is the InChIKey of 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is JBLGPWXVCCOBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4OS/c1-11-12(2)25-18-16(11)17(21-10-22-18)23-7-5-13(6-8-23)24-14-3-4-15(19)20-9-14/h3-4,9-10,13H,5-8H2,1-2H3.
What are the key properties of 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 374.90 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(6-chloro-3-pyridinyl)oxy]piperidin-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 127044525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).