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UYKFXVSIYVRMKL-UHFFFAOYSA-N

C17H18ClN5O3S — CID 11690012

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3-chloro-2-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-4-pyridinyl]morpholine
SMILESCOc1ccc2[nH]c(S(=O)Cc3nccc(N4CCOCC4)c3Cl)nc2n1
InChIInChI=1S/C17H18ClN5O3S/c1-25-14-3-2-11-16(21-14)22-17(20-11)27(24)10-12-15(18)13(4-5-19-12)23-6-8-26-9-7-23/h2-5H,6-10H2,1H3,(H,20,21,22)
InChIKeyUYKFXVSIYVRMKL-UHFFFAOYSA-N
MW407.88 g/mol
LogP2.16
Rot. Bonds5

About UYKFXVSIYVRMKL-UHFFFAOYSA-N

UYKFXVSIYVRMKL-UHFFFAOYSA-N (PubChem CID 11690012) has the molecular formula C17H18ClN5O3S and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-[3-chloro-2-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-4-pyridinyl]morpholine.

Molecular Properties

Compound NameUYKFXVSIYVRMKL-UHFFFAOYSA-N
PubChem CID11690012
Molecular FormulaC17H18ClN5O3S
Molecular Weight407.88 g/mol
Exact Mass407.08
IUPAC Name4-[3-chloro-2-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-4-pyridinyl]morpholine
SMILESCOc1ccc2[nH]c(S(=O)Cc3nccc(N4CCOCC4)c3Cl)nc2n1
InChIInChI=1S/C17H18ClN5O3S/c1-25-14-3-2-11-16(21-14)22-17(20-11)27(24)10-12-15(18)13(4-5-19-12)23-6-8-26-9-7-23/h2-5H,6-10H2,1H3,(H,20,21,22)
InChIKeyUYKFXVSIYVRMKL-UHFFFAOYSA-N
XLogP2.16
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of UYKFXVSIYVRMKL-UHFFFAOYSA-N?
The IUPAC name of UYKFXVSIYVRMKL-UHFFFAOYSA-N (CID 11690012) is 4-[3-chloro-2-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfinylmethyl]-4-pyridinyl]morpholine.
What is the SMILES notation for UYKFXVSIYVRMKL-UHFFFAOYSA-N?
The canonical SMILES for UYKFXVSIYVRMKL-UHFFFAOYSA-N is COc1ccc2[nH]c(S(=O)Cc3nccc(N4CCOCC4)c3Cl)nc2n1.
What is the InChIKey of UYKFXVSIYVRMKL-UHFFFAOYSA-N?
The InChIKey is UYKFXVSIYVRMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S/c1-25-14-3-2-11-16(21-14)22-17(20-11)27(24)10-12-15(18)13(4-5-19-12)23-6-8-26-9-7-23/h2-5H,6-10H2,1H3,(H,20,21,22).
What are the key properties of UYKFXVSIYVRMKL-UHFFFAOYSA-N?
UYKFXVSIYVRMKL-UHFFFAOYSA-N has a molecular weight of 407.88 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for UYKFXVSIYVRMKL-UHFFFAOYSA-N is sourced from PubChem (CID 11690012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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