3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane

C27H36ClN5O4S — CID 144839567

IUPAC3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane
SMILESCC.CCC.CS(=O)(=O)CCCOc1nc(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN5O4S.C3H8.C2H6/c1-33(30,31)10-2-9-32-21-16-6-3-14(23)11-17(16)25-20(26-21)13-27-19-12-24-8-7-18(19)28(22(27)29)15-4-5-15;1-3-2;1-2/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3;3H2,1-2H3;1-2H3
InChIKeyQYYDJJPUDSLOCH-UHFFFAOYSA-N
MW562.14 g/mol
LogP5.43
Rot. Bonds8

About 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane

3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane (PubChem CID 144839567) has the molecular formula C27H36ClN5O4S and a molecular weight of 562.14 g/mol. Its IUPAC name is 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane.

Molecular Properties

Compound Name3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane
PubChem CID144839567
Molecular FormulaC27H36ClN5O4S
Molecular Weight562.14 g/mol
Exact Mass561.22
IUPAC Name3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane
SMILESCC.CCC.CS(=O)(=O)CCCOc1nc(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc12
InChIInChI=1S/C22H22ClN5O4S.C3H8.C2H6/c1-33(30,31)10-2-9-32-21-16-6-3-14(23)11-17(16)25-20(26-21)13-27-19-12-24-8-7-18(19)28(22(27)29)15-4-5-15;1-3-2;1-2/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3;3H2,1-2H3;1-2H3
InChIKeyQYYDJJPUDSLOCH-UHFFFAOYSA-N
XLogP5.43
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.14
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane?
The IUPAC name of 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane (CID 144839567) is 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane.
What is the SMILES notation for 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane?
The canonical SMILES for 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane is CC.CCC.CS(=O)(=O)CCCOc1nc(Cn2c(=O)n(C3CC3)c3ccncc32)nc2cc(Cl)ccc12.
What is the InChIKey of 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane?
The InChIKey is QYYDJJPUDSLOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S.C3H8.C2H6/c1-33(30,31)10-2-9-32-21-16-6-3-14(23)11-17(16)25-20(26-21)13-27-19-12-24-8-7-18(19)28(22(27)29)15-4-5-15;1-3-2;1-2/h3,6-8,11-12,15H,2,4-5,9-10,13H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane?
3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane has a molecular weight of 562.14 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-chloro-4-(3-methylsulfonylpropoxy)quinazolin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;ethane;propane is sourced from PubChem (CID 144839567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).