N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide

C21H22ClN5O4S — CID 169088915

IUPACN-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide
SMILESCS(=O)(=O)N=Cc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)ccn1
InChIInChI=1S/C21H22ClN5O4S/c1-32(29,30)25-12-15-10-14(8-9-23-15)26-21-24-11-13-2-7-18(22)20(19(13)27-21)31-17-5-3-16(28)4-6-17/h2,7-12,16-17,28H,3-6H2,1H3,(H,23,24,26,27)
InChIKeyWINOKTNQOVHIRQ-UHFFFAOYSA-N
MW475.96 g/mol
LogP3.48
Rot. Bonds6

About N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide

N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide (PubChem CID 169088915) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide
PubChem CID169088915
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC NameN-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide
SMILESCS(=O)(=O)N=Cc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)ccn1
InChIInChI=1S/C21H22ClN5O4S/c1-32(29,30)25-12-15-10-14(8-9-23-15)26-21-24-11-13-2-7-18(22)20(19(13)27-21)31-17-5-3-16(28)4-6-17/h2,7-12,16-17,28H,3-6H2,1H3,(H,23,24,26,27)
InChIKeyWINOKTNQOVHIRQ-UHFFFAOYSA-N
XLogP3.48
TPSA126.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide?
The IUPAC name of N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide (CID 169088915) is N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide.
What is the SMILES notation for N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide?
The canonical SMILES for N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide is CS(=O)(=O)N=Cc1cc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)ccn1.
What is the InChIKey of N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide?
The InChIKey is WINOKTNQOVHIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-32(29,30)25-12-15-10-14(8-9-23-15)26-21-24-11-13-2-7-18(22)20(19(13)27-21)31-17-5-3-16(28)4-6-17/h2,7-12,16-17,28H,3-6H2,1H3,(H,23,24,26,27).
What are the key properties of N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide?
N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide has a molecular weight of 475.96 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[7-chloro-8-(4-hydroxycyclohexyl)oxyquinazolin-2-yl]amino]-2-pyridinyl]methylidene]methanesulfonamide is sourced from PubChem (CID 169088915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).