Ceritinib

Name: Ceritinib — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₈H₃₆ClN₅O₃S — CID 57379345

💊View drug profile → ceritinib

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1

InChIInChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)

InChIKeyVERWOWGGCGHDQE-UHFFFAOYSA-N

MW558.15 g/mol

LogP6.36

Rot. Bonds9

About Ceritinib

Ceritinib (PubChem CID 57379345) has the molecular formula C₂₈H₃₆ClN₅O₃S and a molecular weight of 558.15 g/mol. Its IUPAC name is 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name	Ceritinib
PubChem CID	57379345
Molecular Formula	C₂₈H₃₆ClN₅O₃S
Molecular Weight	558.15 g/mol
Exact Mass	557.22
IUPAC Name	5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILES	Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChI	InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
InChIKey	VERWOWGGCGHDQE-UHFFFAOYSA-N
XLogP	6.36
TPSA	105.24 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.15
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Ceritinib?

The IUPAC name of Ceritinib (CID 57379345) is 5-chloro-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for Ceritinib?

The canonical SMILES for Ceritinib is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1.

What is the InChIKey of Ceritinib?

The InChIKey is VERWOWGGCGHDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34).

What are the key properties of Ceritinib?

Ceritinib has a molecular weight of 558.15 g/mol, XLogP of 6.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Ceritinib is sourced from PubChem (CID 57379345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: C · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 57379345 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 4866 — approved-drug record (CC BY-SA 4.0)

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