Sunvozertinib

C29H35ClFN7O3 — CID 139377809

IUPACN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESCC(C)(C1=CC(=C(C=C1NC2=NC(=NC=C2)NC3=C(C=C(C(=C3)NC(=O)C=C)N4CC[C@H](C4)N(C)C)OC)Cl)F)O
InChIInChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m1/s1
InChIKeyBTMKEDDEMKKSEF-QGZVFWFLSA-N
MW584.10 g/mol
LogP5.00
Rot. Bonds10

About Sunvozertinib

Sunvozertinib (PubChem CID 139377809) has the molecular formula C29H35ClFN7O3 and a molecular weight of 584.10 g/mol. Its IUPAC name is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameSunvozertinib
PubChem CID139377809
Molecular FormulaC29H35ClFN7O3
Molecular Weight584.10 g/mol
Exact Mass583.25
IUPAC NameN-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide
SMILESCC(C)(C1=CC(=C(C=C1NC2=NC(=NC=C2)NC3=C(C=C(C(=C3)NC(=O)C=C)N4CC[C@H](C4)N(C)C)OC)Cl)F)O
InChIInChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m1/s1
InChIKeyBTMKEDDEMKKSEF-QGZVFWFLSA-N
XLogP5.00
TPSA115.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity885

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.10
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Osimertinib
CID 71496458
Dosimertinib free base
CID 162623670
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[1-(2-hydroxyethyl)indol-3-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118912891
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(5-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 137657481
N-(5-{[5-Chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-4-methoxy-2-{4-methylpiperazin-1-yl}phenyl)prop-2-enamide
CID 73292363
Mutant EGFR inhibitor
CID 78357783
N-(2-{2-Dimethylaminoethyl-methylamino}-4-methoxy-5-{[5-methyl-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}phenyl)prop-2-enamide
CID 86677253
N-(5-{[5-Chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino}-2-{2-dimethylaminoethyl-methylamino}-4-methoxyphenyl)prop-2-enamide
CID 86677265
Egfr-IN-87
CID 118578874
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-2-fluoroprop-2-enamide
CID 118578939
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(7-fluoro-1-methylindol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 118912888
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-prop-2-enylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 121280324

Frequently Asked Questions

What is the IUPAC name of Sunvozertinib?
The IUPAC name of Sunvozertinib (CID 139377809) is N-[5-[[4-[5-chloro-4-fluoro-2-(2-hydroxypropan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for Sunvozertinib?
The canonical SMILES for Sunvozertinib is CC(C)(C1=CC(=C(C=C1NC2=NC(=NC=C2)NC3=C(C=C(C(=C3)NC(=O)C=C)N4CC[C@H](C4)N(C)C)OC)Cl)F)O.
What is the InChIKey of Sunvozertinib?
The InChIKey is BTMKEDDEMKKSEF-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H35ClFN7O3/c1-7-27(39)34-22-14-23(25(41-6)15-24(22)38-11-9-17(16-38)37(4)5)35-28-32-10-8-26(36-28)33-21-13-19(30)20(31)12-18(21)29(2,3)40/h7-8,10,12-15,17,40H,1,9,11,16H2,2-6H3,(H,34,39)(H2,32,33,35,36)/t17-/m1/s1.
What are the key properties of Sunvozertinib?
Sunvozertinib has a molecular weight of 584.10 g/mol, XLogP of 5.00, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Sunvozertinib is sourced from PubChem (CID 139377809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).