Alisertib

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

C₂₇H₂₀ClFN₄O₄ — CID 24771867

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

IUPAC4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid

SMILESCOc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O

InChIInChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)

InChIKeyZLHFILGSQDJULK-UHFFFAOYSA-N

MW518.93 g/mol

LogP5.75

Rot. Bonds6

About Alisertib

Alisertib (PubChem CID 24771867) has the molecular formula C₂₇H₂₀ClFN₄O₄ and a molecular weight of 518.93 g/mol. Its IUPAC name is 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name	Alisertib
PubChem CID	24771867
Molecular Formula	C₂₇H₂₀ClFN₄O₄
Molecular Weight	518.93 g/mol
Exact Mass	518.12
IUPAC Name	4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid
SMILES	COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChI	InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33)
InChIKey	ZLHFILGSQDJULK-UHFFFAOYSA-N
XLogP	5.75
TPSA	105.93 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.93
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Alisertib?

The IUPAC name of Alisertib (CID 24771867) is 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-2-methoxybenzoic acid.

What is the SMILES notation for Alisertib?

The canonical SMILES for Alisertib is COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O.

What is the InChIKey of Alisertib?

The InChIKey is ZLHFILGSQDJULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O4/c1-36-21-5-3-4-20(29)23(21)25-19-10-15(28)6-8-17(19)24-14(12-30-25)13-31-27(33-24)32-16-7-9-18(26(34)35)22(11-16)37-2/h3-11,13H,12H2,1-2H3,(H,34,35)(H,31,32,33).

What are the key properties of Alisertib?

Alisertib has a molecular weight of 518.93 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Alisertib is sourced from PubChem (CID 24771867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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

Sources

PubChem CID 24771867 — identifiers, structure, computed properties (public domain)

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