Zidesamtinib

C22H22FN7O — CID 166560233

IUPAC(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCN1C2=C(CC3=NN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C=N1
InChIInChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1
InChIKeyDTWUUAFTYSMNQX-GFCCVEGCSA-N
MW419.50 g/mol
LogP2.80
Rot. Bonds1

About Zidesamtinib

Zidesamtinib (PubChem CID 166560233) has the molecular formula C22H22FN7O and a molecular weight of 419.50 g/mol. Its IUPAC name is (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound NameZidesamtinib
PubChem CID166560233
Molecular FormulaC22H22FN7O
Molecular Weight419.50 g/mol
Exact Mass419.19
IUPAC Name(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
SMILESCCN1C2=C(CC3=NN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C=N1
InChIInChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1
InChIKeyDTWUUAFTYSMNQX-GFCCVEGCSA-N
XLogP2.80
TPSA96.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity629

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Zidesamtinib?
The IUPAC name of Zidesamtinib (CID 166560233) is (19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for Zidesamtinib?
The canonical SMILES for Zidesamtinib is CCN1C2=C(CC3=NN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C=N1.
What is the InChIKey of Zidesamtinib?
The InChIKey is DTWUUAFTYSMNQX-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1.
What are the key properties of Zidesamtinib?
Zidesamtinib has a molecular weight of 419.50 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Zidesamtinib is sourced from PubChem (CID 166560233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).